
 CHEMBL3894488

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.8491    3.1158    0.5914 C   0  0  0  0  0
    3.1034    1.8774    1.0759 C   0  0  0  0  0
    3.2233    1.7278    2.5785 C   0  0  0  0  0
    2.3817    2.5647    3.3412 C   0  0  0  0  0
    2.4971    2.6369    4.7205 C   0  0  0  0  0
    3.4532    1.8657    5.3643 C   0  0  0  0  0
    4.2929    0.9908    4.6454 C   0  0  0  0  0
    4.1862    0.9175    3.2318 C   0  0  0  0  0
    5.0139    0.0483    2.4683 N   0  0  0  0  0
    6.4450   -0.0304    2.6103 C   0  0  0  0  0
    6.8869   -0.9345    1.4768 C   0  0  0  0  0
    5.6796   -1.8176    1.1884 C   0  0  0  0  0
    4.5130   -1.0210    1.7230 C   0  0  0  0  0
    3.3494   -1.3170    1.5113 O   0  0  0  0  0
    7.4173   -0.1509    0.2838 C   0  0  0  0  0
    8.6340   -0.0397    0.1470 O   0  0  0  0  0
    6.4653    0.4360   -0.5271 N   0  0  0  0  0
    6.6970    1.1482   -1.7254 C   0  0  0  0  0
    5.6000    1.7839   -2.3186 C   0  0  0  0  0
    5.7449    2.5623   -3.4793 C   0  0  0  0  0
    7.0097    2.6562   -4.0778 C   0  0  0  0  0
    8.1133    1.9901   -3.5265 C   0  0  0  0  0
    7.9431    1.2445   -2.3465 C   0  0  0  0  0
    9.4768    2.0543   -4.1735 C   0  0  0  0  0
   10.4299    2.5531   -3.3406 F   0  0  0  0  0
    9.9212    0.8302   -4.5696 F   0  0  0  0  0
    9.5072    2.8389   -5.2870 F   0  0  0  0  0
    4.5719    3.3085   -4.0699 C   0  0  0  0  0
    4.7728    4.6548   -4.0851 F   0  0  0  0  0
    4.3211    2.9504   -5.3582 F   0  0  0  0  0
    3.4074    3.1131   -3.3911 F   0  0  0  0  0
    5.2264    0.1464    5.4684 C   0  0  0  0  0
    3.6629    3.2784   -0.4739 H   0  0  0  0  0
    4.9285    3.0060    0.7409 H   0  0  0  0  0
    3.5283    4.0190    1.1210 H   0  0  0  0  0
    3.4675    1.0045    0.5339 H   0  0  0  0  0
    2.0425    1.9612    0.8072 H   0  0  0  0  0
    1.6423    3.1919    2.8456 H   0  0  0  0  0
    1.8477    3.2960    5.2902 H   0  0  0  0  0
    3.5267    1.9318    6.4484 H   0  0  0  0  0
    6.7042   -0.5243    3.5484 H   0  0  0  0  0
    6.8883    0.9691    2.5790 H   0  0  0  0  0
    7.7225   -1.5695    1.7999 H   0  0  0  0  0
    5.5437   -2.0349    0.1271 H   0  0  0  0  0
    5.7350   -2.7533    1.7528 H   0  0  0  0  0
    5.5034    0.4152   -0.2125 H   0  0  0  0  0
    4.6118    1.6919   -1.8720 H   0  0  0  0  0
    7.1329    3.2533   -4.9831 H   0  0  0  0  0
    8.8157    0.7372   -1.9409 H   0  0  0  0  0
    6.2447    0.5419    5.4123 H   0  0  0  0  0
    5.1963   -0.8979    5.1431 H   0  0  0  0  0
    4.9383    0.1435    6.5260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  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 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 49  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 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3894488

>  <PubChem CID>
88954763

>  <Formula>
C22H20F6N2O2

>  <Molecular Weight>
458.404000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC=CC(=C1N2CC(CC2=O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C

>  <Isomeric SMILES>
CCC1=CC=CC(=C1N2CC(CC2=O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C22H20F6N2O2/c1-3-13-6-4-5-12(2)19(13)30-11-14(7-18(30)31)20(32)29-17-9-15(21(23,24)25)8-16(10-17)22(26,27)28/h4-6,8-10,14H,3,7,11H2,1-2H3,(H,29,32)

>  <InChI Key>
BNCMPZBJEHVZQU-UHFFFAOYSA-N

