
 CHEMBL3937288

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1208   -2.6215    5.4406 C   0  0  0  0  0
    3.8480   -1.5107    4.4317 C   0  0  0  0  0
    4.4183   -0.1632    4.8352 C   0  0  0  0  0
    3.8300    0.4253    5.9761 C   0  0  0  0  0
    4.1914    1.6922    6.4082 C   0  0  0  0  0
    5.1591    2.3974    5.7102 C   0  0  0  0  0
    5.7843    1.8481    4.5735 C   0  0  0  0  0
    5.4040    0.5600    4.1067 C   0  0  0  0  0
    5.9661    0.0143    2.9173 N   0  0  0  0  0
    6.1842    0.7676    1.7037 C   0  0  0  0  0
    6.4383   -0.2913    0.6495 C   0  0  0  0  0
    7.0470   -1.4540    1.4221 C   0  0  0  0  0
    6.5828   -1.2406    2.8423 C   0  0  0  0  0
    6.7710   -2.0465    3.7383 O   0  0  0  0  0
    5.2092   -0.7149   -0.1450 C   0  0  0  0  0
    5.3180   -0.8954   -1.3551 O   0  0  0  0  0
    4.0663   -0.9217    0.6023 N   0  0  0  0  0
    2.8214   -1.4103    0.1498 C   0  0  0  0  0
    2.5741   -1.8460   -1.1525 C   0  0  0  0  0
    1.3171   -2.3499   -1.5104 C   0  0  0  0  0
    0.2813   -2.4279   -0.5710 C   0  0  0  0  0
    0.5269   -1.9795    0.7331 C   0  0  0  0  0
    1.7827   -1.4748    1.0861 C   0  0  0  0  0
   -1.0719   -2.9875   -0.9357 C   0  0  0  0  0
   -1.3891   -4.0934   -0.2063 F   0  0  0  0  0
   -2.0789   -2.0967   -0.7175 F   0  0  0  0  0
   -1.1783   -3.3588   -2.2417 F   0  0  0  0  0
    6.8897    2.6746    3.9703 C   0  0  0  0  0
    3.6302   -2.4250    6.3985 H   0  0  0  0  0
    3.7330   -3.5718    5.0612 H   0  0  0  0  0
    5.1902   -2.7406    5.6334 H   0  0  0  0  0
    2.7615   -1.3960    4.3228 H   0  0  0  0  0
    4.1936   -1.8294    3.4477 H   0  0  0  0  0
    3.0600   -0.1082    6.5314 H   0  0  0  0  0
    3.7262    2.1244    7.2893 H   0  0  0  0  0
    5.4462    3.3823    6.0749 H   0  0  0  0  0
    7.0922    1.3673    1.8015 H   0  0  0  0  0
    5.3274    1.4125    1.4838 H   0  0  0  0  0
    7.1515    0.0944   -0.0903 H   0  0  0  0  0
    6.7164   -2.4318    1.0604 H   0  0  0  0  0
    8.1409   -1.4019    1.4113 H   0  0  0  0  0
    4.1035   -0.6774    1.5855 H   0  0  0  0  0
    3.3417   -1.8199   -1.9204 H   0  0  0  0  0
    1.1586   -2.6880   -2.5342 H   0  0  0  0  0
   -0.2608   -2.0254    1.4840 H   0  0  0  0  0
    1.9304   -1.1325    2.1062 H   0  0  0  0  0
    6.5438    3.1712    3.0597 H   0  0  0  0  0
    7.7691    2.0558    3.7678 H   0  0  0  0  0
    7.2275    3.4570    4.6597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 28  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 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  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 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3937288

>  <PubChem CID>
68365597

>  <Formula>
C21H21F3N2O2

>  <Molecular Weight>
390.406000

>  <IUPAC Name>
1-(2-ethyl-6-methylphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H21F3N2O2/c1-3-14-6-4-5-13(2)19(14)26-12-15(11-18(26)27)20(28)25-17-9-7-16(8-10-17)21(22,23)24/h4-10,15H,3,11-12H2,1-2H3,(H,25,28)

>  <InChI Key>
KSIMAFIPKMLLPB-UHFFFAOYSA-N

