
 CHEMBL3893852

 57 60  0  0  0  0  0  0  0  0999 V2000
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    5.8042    1.2669    1.7969 H   0  0  0  0  0
    0.8586    0.1909   -1.2370 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3893852

>  <PubChem CID>
89799844

>  <Formula>
C25H22F6N2O2

>  <Molecular Weight>
496.453000

>  <IUPAC Name>
(3aS,7aS)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-3,4,7,7a-tetrahydroisoindole-3a-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)N2CC3(CC=CCC3C2=O)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)N2C[C@@]3(CC=CC[C@@H]3C2=O)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H22F6N2O2/c1-14-6-5-7-15(2)20(14)33-13-23(9-4-3-8-19(23)21(33)34)22(35)32-18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h3-7,10-12,19H,8-9,13H2,1-2H3,(H,32,35)/t19-,23-/m1/s1

>  <InChI Key>
HDBGYYQQPDTCQA-AUSIDOKSSA-N

