
 CHEMBL97464

 87 92  0  0  0  0  0  0  0  0999 V2000
    5.4961    7.9780   -1.5653 C   0  0  0  0  0
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   15.4203    4.6884    2.3400 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL97464

>  <PubChem CID>
10010125

>  <Formula>
C40H35F3N4O4S

>  <Molecular Weight>
724.799000

>  <IUPAC Name>
2-benzyl-N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4CC5=CC=CC=C5)C6=CC=CC=C6C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4CC5=CC=CC=C5)C6=CC=CC=C6C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C40H35F3N4O4S/c1-2-3-21-37-44-47(35-19-11-10-18-34(35)40(41,42)43)39(49)46(37)27-29-22-24-30(25-23-29)32-16-9-12-20-36(32)52(50,51)45-38(48)33-17-8-7-15-31(33)26-28-13-5-4-6-14-28/h4-20,22-25H,2-3,21,26-27H2,1H3,(H,45,48)

>  <InChI Key>
DGADYUCYHDLBMN-UHFFFAOYSA-N

