
 CHEMBL3596470

 59 62  0  0  0  0  0  0  0  0999 V2000
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    2.4842    0.1674    2.7319 H   0  0  0  0  0
    2.8905   -1.4208    2.1542 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  5  6  1  0  0  0
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  5 43  1  0  0  0
  6 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 47  1  0  0  0
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M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL3596470

>  <PubChem CID>
24782655

>  <Formula>
C26H25F3N2O3

>  <Molecular Weight>
470.492000

>  <IUPAC Name>
4-[[3-(3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H25F3N2O3/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(16-20)31(32)33)17-34-18-25(9-11-30-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,30H,9-12,17-18H2

>  <InChI Key>
KFOZHMKOWWOQLK-UHFFFAOYSA-N

