
 CHEMBL3596466

 60 63  0  0  0  0  0  0  0  0999 V2000
    7.0401   -5.8948    5.4283 C   0  0  0  0  0
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    2.9250   -1.6893   -1.1740 F   0  0  0  0  0
    3.8405   -2.1980   -3.0794 F   0  0  0  0  0
    8.3542   -4.0735   -1.5895 C   0  0  0  0  0
    8.7918   -5.4099   -1.8340 O   0  0  0  0  0
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    7.8337   -8.1219   -4.3411 C   0  0  0  0  0
    8.1638   -7.4691   -5.6854 C   0  0  0  0  0
    9.5968   -7.4665   -5.9651 N   0  0  0  0  0
   10.3505   -6.7980   -4.9055 C   0  0  0  0  0
   10.1065   -7.4476   -3.5434 C   0  0  0  0  0
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    7.0143   -8.5179   -1.4078 C   0  0  0  0  0
    6.7398   -9.2674   -0.2599 C   0  0  0  0  0
    7.7768   -9.8631    0.4482 C   0  0  0  0  0
    9.0867   -9.7002    0.0123 C   0  0  0  0  0
    9.3617   -8.9416   -1.1309 C   0  0  0  0  0
    6.8143   -6.5888    6.2448 H   0  0  0  0  0
    7.1699   -4.8936    5.8507 H   0  0  0  0  0
    7.9834   -6.2193    4.9757 H   0  0  0  0  0
    4.4929   -6.8854    5.6495 H   0  0  0  0  0
    2.7219   -6.8500    3.9315 H   0  0  0  0  0
    3.1344   -5.8684    1.7277 H   0  0  0  0  0
    7.1366   -4.8255    2.9654 H   0  0  0  0  0
    7.5185   -5.1855    0.7191 H   0  0  0  0  0
    6.1103   -2.9193   -2.6406 H   0  0  0  0  0
    3.4044   -3.8999    0.5469 H   0  0  0  0  0
    9.0527   -3.6217   -0.8757 H   0  0  0  0  0
    8.4251   -3.4857   -2.5126 H   0  0  0  0  0
    8.2013   -5.4197   -3.7995 H   0  0  0  0  0
    7.0097   -6.0585   -2.6786 H   0  0  0  0  0
    6.7491   -8.0591   -4.1879 H   0  0  0  0  0
    8.0719   -9.1932   -4.4036 H   0  0  0  0  0
    7.6539   -8.0202   -6.4840 H   0  0  0  0  0
    7.7725   -6.4466   -5.7323 H   0  0  0  0  0
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   11.4178   -6.8646   -5.1462 H   0  0  0  0  0
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    6.1729   -8.0644   -1.9264 H   0  0  0  0  0
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    7.5657  -10.4455    1.3400 H   0  0  0  0  0
    9.9029  -10.1572    0.5655 H   0  0  0  0  0
   10.4051   -8.8325   -1.4115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596466

>  <PubChem CID>
24782915

>  <Formula>
C27H28F3NO

>  <Molecular Weight>
439.522000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H28F3NO/c1-20-6-5-7-22(14-20)23-15-21(16-25(17-23)27(28,29)30)18-32-19-26(10-12-31-13-11-26)24-8-3-2-4-9-24/h2-9,14-17,31H,10-13,18-19H2,1H3

>  <InChI Key>
PVXXVXKXEVALQK-UHFFFAOYSA-N

