
 CHEMBL3892026

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8100   -0.2958    0.2564 C   0  0  0  0  0
    2.9513   -0.1933    1.4865 C   0  0  0  0  0
    2.0304   -1.2028    1.8436 C   0  0  0  0  0
    1.2142   -1.0505    2.9871 C   0  0  0  0  0
    1.3134    0.1325    3.7375 C   0  0  0  0  0
    2.2132    1.1333    3.3808 C   0  0  0  0  0
    3.0279    0.9707    2.2648 C   0  0  0  0  0
    0.2247   -2.0905    3.4398 C   0  0  0  0  0
    1.9686   -2.3636    1.0367 N   0  0  0  0  0
    2.8124   -3.4902    1.3616 C   0  0  0  0  0
    2.3789   -4.5642    0.3882 C   0  0  0  0  0
    0.9425   -4.2224    0.0166 C   0  0  0  0  0
    0.7942   -2.7724    0.4019 C   0  0  0  0  0
   -0.1948   -2.1014    0.1549 O   0  0  0  0  0
    3.2990   -4.6738   -0.8177 C   0  0  0  0  0
    3.8290   -5.7571   -1.0537 O   0  0  0  0  0
    3.4552   -3.5196   -1.5675 N   0  0  0  0  0
    4.2537   -3.3706   -2.7271 C   0  0  0  0  0
    4.2467   -2.1315   -3.3806 C   0  0  0  0  0
    5.0014   -1.9329   -4.5486 C   0  0  0  0  0
    5.7742   -2.9755   -5.0696 C   0  0  0  0  0
    5.8020   -4.2179   -4.4260 C   0  0  0  0  0
    5.0414   -4.3964   -3.2567 C   0  0  0  0  0
    6.6207   -5.3718   -4.9544 C   0  0  0  0  0
    7.5605   -5.7910   -4.0642 F   0  0  0  0  0
    5.8574   -6.4605   -5.2427 F   0  0  0  0  0
    7.2957   -5.0744   -6.0989 F   0  0  0  0  0
    4.9784   -0.6606   -5.2190 C   0  0  0  0  0
    4.9633    0.3619   -5.7585 N   0  0  0  0  0
    3.1796   -0.3354   -0.6375 H   0  0  0  0  0
    4.4460   -1.1843    0.2979 H   0  0  0  0  0
    4.4734    0.5694    0.1538 H   0  0  0  0  0
    0.6833    0.2830    4.6121 H   0  0  0  0  0
    2.2727    2.0453    3.9694 H   0  0  0  0  0
    3.7145    1.7705    1.9952 H   0  0  0  0  0
    0.6720   -3.0884    3.4403 H   0  0  0  0  0
   -0.6615   -2.0843    2.7998 H   0  0  0  0  0
   -0.1067   -1.9014    4.4673 H   0  0  0  0  0
    2.6053   -3.8075    2.3900 H   0  0  0  0  0
    3.8696   -3.2212    1.2797 H   0  0  0  0  0
    2.4142   -5.5447    0.8798 H   0  0  0  0  0
    0.7296   -4.3531   -1.0481 H   0  0  0  0  0
    0.2338   -4.8077    0.6114 H   0  0  0  0  0
    2.9399   -2.6953   -1.2759 H   0  0  0  0  0
    3.6446   -1.3098   -2.9968 H   0  0  0  0  0
    6.3547   -2.8217   -5.9800 H   0  0  0  0  0
    5.0933   -5.3740   -2.7838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  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 44  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 47  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3892026

>  <PubChem CID>
68365556

>  <Formula>
C21H18F3N3O2

>  <Molecular Weight>
401.389000

>  <IUPAC Name>
N-[3-cyano-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H18F3N3O2/c1-12-4-3-5-13(2)19(12)27-11-15(8-18(27)28)20(29)26-17-7-14(10-25)6-16(9-17)21(22,23)24/h3-7,9,15H,8,11H2,1-2H3,(H,26,29)

>  <InChI Key>
DVXKTLYPEYDJAB-UHFFFAOYSA-N

