
 CHEMBL3941764

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.9024    6.0980    3.9622 C   0  0  0  0  0
    7.2722    5.0428    2.9651 C   0  0  0  0  0
    7.1979    5.2864    1.5953 C   0  0  0  0  0
    7.5784    4.3200    0.6253 C   0  0  0  0  0
    8.0452    3.0453    1.0469 C   0  0  0  0  0
    8.1233    2.8427    2.4410 C   0  0  0  0  0
    7.7564    3.8141    3.3810 C   0  0  0  0  0
    8.4354    1.9692    0.1672 N   0  0  0  0  0
    8.4736    2.0711   -1.2726 C   0  0  0  0  0
    8.6265    0.6552   -1.7815 C   0  0  0  0  0
    9.3188   -0.0799   -0.6597 C   0  0  0  0  0
    8.9618    0.7184    0.5694 C   0  0  0  0  0
    9.1210    0.2593    1.6876 O   0  0  0  0  0
    7.2874    0.0318   -2.1676 C   0  0  0  0  0
    7.1496   -0.4256   -3.2994 O   0  0  0  0  0
    6.3238    0.0371   -1.1742 N   0  0  0  0  0
    5.0055   -0.4618   -1.2590 C   0  0  0  0  0
    4.2228   -0.4067   -0.0976 C   0  0  0  0  0
    2.9041   -0.8928   -0.0853 C   0  0  0  0  0
    2.3675   -1.4305   -1.2652 C   0  0  0  0  0
    3.1312   -1.4877   -2.4392 C   0  0  0  0  0
    4.4490   -0.9987   -2.4210 C   0  0  0  0  0
    2.5663   -2.0539   -3.7207 C   0  0  0  0  0
    2.4578   -1.1148   -4.6999 F   0  0  0  0  0
    3.3329   -3.0530   -4.2364 F   0  0  0  0  0
    1.3189   -2.5816   -3.5717 F   0  0  0  0  0
    2.0664   -0.8532    1.1710 C   0  0  0  0  0
    0.9212   -0.1360    1.0068 F   0  0  0  0  0
    1.6775   -2.0944    1.5722 F   0  0  0  0  0
    2.7068   -0.2980    2.2362 F   0  0  0  0  0
    7.4099    4.7860   -0.7976 C   0  0  0  0  0
    6.2012    6.8203    3.5312 H   0  0  0  0  0
    7.7986    6.6332    4.2910 H   0  0  0  0  0
    6.4135    5.6512    4.8342 H   0  0  0  0  0
    6.8334    6.2603    1.2672 H   0  0  0  0  0
    8.4837    1.9147    2.8710 H   0  0  0  0  0
    7.8564    3.5879    4.4405 H   0  0  0  0  0
    9.3476    2.6714   -1.5487 H   0  0  0  0  0
    7.5589    2.5024   -1.6749 H   0  0  0  0  0
    9.2430    0.6432   -2.6887 H   0  0  0  0  0
    8.9785   -1.1141   -0.5511 H   0  0  0  0  0
   10.4072   -0.0580   -0.7754 H   0  0  0  0  0
    6.5723    0.4425   -0.2768 H   0  0  0  0  0
    4.6378    0.0091    0.8206 H   0  0  0  0  0
    1.3442   -1.8101   -1.2653 H   0  0  0  0  0
    5.0167   -1.0510   -3.3470 H   0  0  0  0  0
    7.1772    5.8563   -0.8514 H   0  0  0  0  0
    6.5701    4.2694   -1.2712 H   0  0  0  0  0
    8.3329    4.6640   -1.3687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 27  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 46  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3941764

>  <PubChem CID>
88954743

>  <Formula>
C21H18F6N2O2

>  <Molecular Weight>
444.377000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H18F6N2O2/c1-11-3-4-17(12(2)5-11)29-10-13(6-18(29)30)19(31)28-16-8-14(20(22,23)24)7-15(9-16)21(25,26)27/h3-5,7-9,13H,6,10H2,1-2H3,(H,28,31)

>  <InChI Key>
FFMRFFZDGIWPLH-UHFFFAOYSA-N

