
 CHEMBL3983028

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.3927   -0.4740   -1.6491 C   0  0  0  0  0
    3.9626   -0.1430   -0.2437 C   0  0  0  0  0
    3.1715   -1.0091    0.5530 C   0  0  0  0  0
    2.8807   -0.6423    1.8906 C   0  0  0  0  0
    3.4187    0.5473    2.4159 C   0  0  0  0  0
    4.2015    1.3866    1.6345 C   0  0  0  0  0
    4.4662    1.0464    0.3147 C   0  0  0  0  0
    1.9749   -1.4271    2.8009 C   0  0  0  0  0
    2.7069   -2.2309    0.0019 N   0  0  0  0  0
    2.8907   -3.5132    0.6355 C   0  0  0  0  0
    2.4217   -4.5647   -0.4042 C   0  0  0  0  0
    1.4086   -3.7507   -1.2365 C   0  0  0  0  0
    1.7847   -2.3055   -1.0350 C   0  0  0  0  0
    1.2760   -1.3914   -1.6669 O   0  0  0  0  0
    1.6997   -5.7051    0.3816 C   0  0  0  0  0
    2.0162   -5.9554    1.5461 O   0  0  0  0  0
    0.7502   -6.4259   -0.3351 N   0  0  0  0  0
    0.0134   -7.5135    0.1774 C   0  0  0  0  0
   -1.2607   -7.7567   -0.3475 C   0  0  0  0  0
   -2.0655   -8.7871    0.1711 C   0  0  0  0  0
   -1.5470   -9.6167    1.1795 C   0  0  0  0  0
   -0.2531   -9.4166    1.6799 C   0  0  0  0  0
    0.5098   -8.3519    1.1773 C   0  0  0  0  0
    0.3393  -10.3174    2.7362 C   0  0  0  0  0
    1.4599  -10.9574    2.3011 F   0  0  0  0  0
    0.7025   -9.6422    3.8601 F   0  0  0  0  0
   -0.5121  -11.2978    3.1480 F   0  0  0  0  0
   -3.4804   -8.9962   -0.3153 C   0  0  0  0  0
   -3.6683  -10.2319   -0.8527 F   0  0  0  0  0
   -4.3929   -8.8802    0.6887 F   0  0  0  0  0
   -3.8633   -8.1067   -1.2724 F   0  0  0  0  0
    3.4679   -5.2001   -1.2615 N   0  0  0  0  0
    4.3238   -4.2713   -2.0049 C   0  0  0  0  0
    5.3998   -5.1872   -2.5610 C   0  0  0  0  0
    5.5792   -6.2548   -1.4924 C   0  0  0  0  0
    4.4162   -6.0561   -0.5264 C   0  0  0  0  0
    3.5448   -0.6862   -2.3012 H   0  0  0  0  0
    5.0771   -1.3259   -1.6387 H   0  0  0  0  0
    4.9301    0.3631   -2.1093 H   0  0  0  0  0
    3.2079    0.8381    3.4434 H   0  0  0  0  0
    4.6001    2.3072    2.0519 H   0  0  0  0  0
    5.0864    1.7131   -0.2810 H   0  0  0  0  0
    1.0994   -1.7978    2.2585 H   0  0  0  0  0
    1.5847   -0.8000    3.6108 H   0  0  0  0  0
    2.5214   -2.2556    3.2607 H   0  0  0  0  0
    2.2590   -3.5635    1.5235 H   0  0  0  0  0
    3.9331   -3.6294    0.9452 H   0  0  0  0  0
    1.4384   -3.9982   -2.3027 H   0  0  0  0  0
    0.3787   -3.8665   -0.8803 H   0  0  0  0  0
    0.4516   -6.0506   -1.2243 H   0  0  0  0  0
   -1.6638   -7.1098   -1.1255 H   0  0  0  0  0
   -2.1622  -10.4253    1.5791 H   0  0  0  0  0
    1.5183   -8.2132    1.5648 H   0  0  0  0  0
    4.7916   -3.5334   -1.3464 H   0  0  0  0  0
    3.7956   -3.7535   -2.8104 H   0  0  0  0  0
    5.0644   -5.6515   -3.4961 H   0  0  0  0  0
    6.3314   -4.6507   -2.7663 H   0  0  0  0  0
    5.5598   -7.2524   -1.9441 H   0  0  0  0  0
    6.5375   -6.1380   -0.9744 H   0  0  0  0  0
    3.9775   -7.0202   -0.2509 H   0  0  0  0  0
    4.7898   -5.5758    0.3853 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 53  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
 34 35  1  0  0  0
 34 56  1  0  0  0
 34 57  1  0  0  0
 35 36  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3983028

>  <PubChem CID>
88954680

>  <Formula>
C25H25F6N3O2

>  <Molecular Weight>
513.484000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-pyrrolidin-1-ylpyrrolidine-3-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCCC4

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C25H25F6N3O2/c1-15-6-5-7-16(2)21(15)34-14-23(13-20(34)35,33-8-3-4-9-33)22(36)32-19-11-17(24(26,27)28)10-18(12-19)25(29,30)31/h5-7,10-12H,3-4,8-9,13-14H2,1-2H3,(H,32,36)

>  <InChI Key>
CFOBPVBLJGIEKW-UHFFFAOYSA-N

