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2-(2-(4-(trifluoromethyl)-2-oxopyrimidin-1(2H)-yl)ethyl)isoindoline-1,3-dione
2-(2-(4-(trifluoromethyl)-2-oxopyrimidin-1(2H)-yl)ethyl)isoindoline-1,3-dione
ID: BP-11609
Supplier:BroadPharm

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SMILES:n1c(ccn(c1=O)CCN1C(=O)c2c(C1=O)cccc2)C(F)(F)F	
FORMULA: C15H10F3N3O3
MASS: 337.2534
EXACT MASS: 337.0674259
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   N   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.6261     1.7862     1.5237     0.9520     0.5999     1.1086 
   C   8    2.0606     2.0696     1.6489     1.0570     1.0392     1.6262 
   N   9    2.6251     2.6673     2.2452     1.6564     1.5875     2.1433 
   C  10    3.1277     3.0908     2.6016     2.0526     2.1078     2.6884 
   C  11    3.5959     3.6184     3.1593     2.5898     2.5582     3.1074 
   C  12    3.4618     3.5836     3.1999     2.6036     2.4333     2.9195 
   C  13    2.8725     3.0244     2.6807     2.0807     1.8530     2.3226 
   C  14    4.1838     4.1810     3.6978     3.1449     3.1487     3.7042 
   C  15    4.5971     4.6496     4.1982     3.6258     3.5582     4.0810 
   C  16    4.4930     4.6225     4.2289     3.6357     3.4695     3.9398 
   C  17    3.9512     4.1205     3.7670     3.1677     2.9440     3.3846 
   O  18    2.6848     2.9505     2.7174     2.1365     1.7514     2.0950 
   O  19    3.2455     3.0964     2.5450     2.0766     2.2932     2.8929 
   O  20    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   C  21    1.0393     0.6001     1.0393     1.5875     1.8000     1.5875 
   F  22    1.4349     0.8471     0.9034     1.5020     1.8967     1.8705 
   F  23    1.5856     1.1980     1.5855     2.1614     2.3980     2.1614 
   F  24    0.9034     0.8471     1.4349     1.8705     1.8967     1.5021 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6001     0.0000 
   N   9    1.0393     0.6000     0.0000 
   C  10    1.6061     1.0693     0.6000     0.0000 
   C  11    1.9991     1.5526     0.9708     0.6000     0.0000 
   C  12    1.8366     1.5526     0.9709     0.9709     0.6000     0.0000 
   C  13    1.2532     1.0693     0.6000     0.9709     0.9709     0.6000 
   C  14    2.5967     2.1292     1.5627     1.0962     0.5999     1.0392 
   C  15    2.9776     2.5801     1.9853     1.6205     1.0392     1.2000 
   C  16    2.8710     2.5801     1.9853     1.7912     1.2000     1.0392 
   C  17    2.3443     2.1292     1.5626     1.5384     1.0392     0.5999 
   O  18    1.1942     1.3041     1.0674     1.5506     1.5506     1.0674 
   O  19    1.9019     1.3042     1.0674     0.5979     1.0674     1.5506 
   O  20    1.3265     1.9190     2.3337     2.9208     3.2510     2.9569 
   C  21    2.3846     2.6392     3.2392     3.6317     4.1771     4.1693 
   F  22    2.4203     2.5385     3.1281     3.4368     4.0135     4.0911 
   F  23    2.9815     3.2178     3.8176     4.1866     4.7438     4.7565 
   F  24    2.4959     2.8638     3.4517     3.9090     4.4161     4.3294 

              C  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5384     0.0000 
   C  15    1.7913     0.6001     0.0000 
   C  16    1.6205     1.0392     0.5999     0.0000 
   C  17    1.0962     1.2000     1.0392     0.6000     0.0000 
   O  18    0.5979     2.0885     2.2482     1.9467     1.3535     0.0000 
   O  19    1.5506     1.3534     1.9466     2.2481     2.0884     2.1082 
   O  20    2.3615     3.8497     4.1528     3.9268     3.3419     1.9929 
   C  21    3.6173     4.7270     5.2133     5.2071     4.7134     3.5504 
   F  22    3.5817     4.5275     5.0514     5.1132     4.6642     3.6144 
   F  23    4.2100     5.2828     5.7822     5.7927     5.3057     4.1482 
   F  24    3.7489     4.9906     5.4363     5.3662     4.8364     3.5863 

              O  19      O  20      C  21      F  22      F  23      F  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    3.2229     0.0000 
   C  21    3.5823     2.0767     0.0000 
   F  22    3.2948     2.4312     0.5979     0.0000 
   F  23    4.0966     2.6118     0.5979     0.8456     0.0000 
   F  24    3.9400     1.8519     0.5979     1.1958     0.8456     0.0000 




ATOMIC CHARGES
   N   1   -0.1882465747
   C   2    0.1587636706
   C   3    0.0419872176
   C   4    0.0812951883
   N   5   -0.2767593213
   C   6    0.3501462435
   C   7    0.1325441519
   C   8    0.1260683544
   N   9   -0.2208752109
   C  10    0.2551503419
   C  11    0.0583550933
   C  12    0.0583550933
   C  13    0.2551503419
   C  14    0.0046728657
   C  15    0.0001499880
   C  16    0.0001499880
   C  17    0.0046728657
   O  18   -0.2694886154
   O  19   -0.2694886154
   O  20   -0.2444478010
   C  21    0.4350390813
   F  22   -0.1643981155
   F  23   -0.1643981155
   F  24   -0.1643981155


BOND ANGLES
   2    1    6  Car  Nar  Car    120.001
   1    2   21  Nar  Car   C3    119.996
   3    2   21  Car  Car   C3    120.003
   1    2    3  Nar  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Nar    120.001
   4    5    7  Car  Nar   C3    105.002
   6    5    7  Car  Nar   C3    134.997
   4    5    6  Car  Nar  Car    120.001
   5    6   20  Nar  Car   O2    120.001
   1    6   20  Nar  Car   O2    120.001
   1    6    5  Nar  Car  Nar    119.999
   5    7    8  Nar   C3   C3    119.998
   7    8    9   C3   C3  Nam    120.000
   8    9   10   C3  Nam   C2    126.000
   8    9   13   C3  Nam   C2    125.996
  10    9   13   C2  Nam   C2    108.003
   9   10   11  Nam   C2  Car    107.999
   9   10   19  Nam   C2   O2    125.999
  11   10   19  Car   C2   O2    126.002
  10   11   12   C2  Car  Car    108.002
  10   11   14   C2  Car  Car    131.996
  12   11   14  Car  Car  Car    120.002
  11   12   13  Car  Car   C2    107.999
  11   12   17  Car  Car  Car    120.000
  13   12   17   C2  Car  Car    132.000
   9   13   12  Nam   C2  Car    107.997
  12   13   18  Car   C2   O2    126.007
   9   13   18  Nam   C2   O2    125.997
  11   14   15  Car  Car  Car    119.998
  14   15   16  Car  Car  Car    119.998
  15   16   17  Car  Car  Car    120.002
  12   17   16  Car  Car  Car    120.000
   2   21   22  Car   C3    F     89.992
   2   21   23  Car   C3    F    179.974
   2   21   24  Car   C3    F     90.000
  22   21   23    F   C3    F     90.000
  22   21   24    F   C3    F    179.974
  23   21   24    F   C3    F     90.008


TORSION ANGLES
   8    7    5    4      0.026
   8    7    5    6    179.974
   9    8    7    5    179.974
  10    9    8    7    179.974
  13    9    8    7      0.026
   8    9   10   11    179.974
   8    9   10   19      0.026
  13    9   10   11      0.026
  13    9   10   19    179.974
   9   10   11   12      0.026
   9   10   11   14    179.974
  19   10   11   12    179.974
  19   10   11   14      0.026
  10   11   12   13      0.026
  10   11   12   17    179.974
  14   11   12   13    179.974
  14   11   12   17      0.026
  11   12   13    9      0.026
  11   12   13   18    179.974
  17   12   13    9    179.974
  17   12   13   18      0.026
  12   13    9    8    179.974
  12   13    9   10      0.026
  18   13    9    8      0.026
  18   13    9   10    179.974
  10   11   14   15    179.974
  12   11   14   15      0.026
  11   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   12      0.026
  16   17   12   11      0.026
  16   17   12   13    179.974
   1    2   21   22    179.974
   1    2   21   23    179.974
   1    2   21   24      0.026
   3    2   21   22      0.026
   3    2   21   23      0.026
   3    2   21   24    179.974
   6    1    2   21    179.974
   6    1    2    3      0.026
  21    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    7    179.974
   3    4    5    6      0.026
   7    5    6   20      0.026
   7    5    6    1    179.974
   4    5    6   20    179.974
   4    5    6    1      0.026
  20    6    1    2    179.974
   5    6    1    2      0.026