
 CHEMBL3596491

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3596491

>  <PubChem CID>
24785712

>  <Formula>
C26H24F3N3O

>  <Molecular Weight>
451.493000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2

>  <InChI Key>
TUNPJDGJDUTKTB-UHFFFAOYSA-N

