
 CHEMBL3596483

 58 61  0  0  0  0  0  0  0  0999 V2000
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    0.4975    2.4046    0.5309 C   0  0  0  0  0
    1.1657   -2.2081   -0.2143 H   0  0  0  0  0
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   -0.3894   -0.7457    3.2309 H   0  0  0  0  0
    1.4812    0.5472    2.2938 H   0  0  0  0  0
    1.6784   -1.1563    2.0052 H   0  0  0  0  0
    3.2370   -0.8534    0.2644 H   0  0  0  0  0
    3.1553    0.9195    0.1896 H   0  0  0  0  0
    4.7936   -0.7995   -1.6614 H   0  0  0  0  0
    4.6305    0.9858   -1.6105 H   0  0  0  0  0
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    0.9023    2.3935    1.5381 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  2 37  1  0  0  0
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  5  6  1  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596483

>  <PubChem CID>
24785978

>  <Formula>
C27H25F3N2O

>  <Molecular Weight>
450.505000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2

>  <InChI Key>
CKTOCNIMPWRZSV-UHFFFAOYSA-N

