
 CHEMBL3596488

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3596488

>  <PubChem CID>
58993453

>  <Formula>
C27H24ClF3N2O

>  <Molecular Weight>
484.947000

>  <IUPAC Name>
2-chloro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=C(C=C3)C#N)Cl)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=C(C=C3)C#N)Cl)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H24ClF3N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2

>  <InChI Key>
VTVCZIHIGNJHON-UHFFFAOYSA-N

