
 CHEMBL2088385

 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2088385

>  <PubChem CID>
11456448

>  <Formula>
C34H39F3N4O3S

>  <Molecular Weight>
640.766000

>  <IUPAC Name>
N-[(1S,2R,4R)-2-[(4-benzylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)N(C)C1CCC(C(C1)CS(=O)(=O)C2=CC=C(C=C2)CC3=CC=CC=C3)NC(=O)CC4=NC5=C(C=CC=C5N4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)N(C)[C@@H]1CC[C@@H]([C@@H](C1)CS(=O)(=O)C2=CC=C(C=C2)CC3=CC=CC=C3)NC(=O)CC4=NC5=C(C=CC=C5N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H39F3N4O3S/c1-22(2)41(3)26-14-17-29(39-32(42)20-31-38-30-11-7-10-28(33(30)40-31)34(35,36)37)25(19-26)21-45(43,44)27-15-12-24(13-16-27)18-23-8-5-4-6-9-23/h4-13,15-16,22,25-26,29H,14,17-21H2,1-3H3,(H,38,40)(H,39,42)/t25-,26+,29-/m0/s1

>  <InChI Key>
AYQQJSQHXLZXMR-HFASVGIHSA-N

