
 CHEMBL3596485

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

>  <Chemical Name>
CHEMBL3596485

>  <PubChem CID>
58993533

>  <Formula>
C27H23F5N2O

>  <Molecular Weight>
486.486000

>  <IUPAC Name>
2,6-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2

>  <InChI Key>
VJMCJPYZVZHUKD-UHFFFAOYSA-N

