
 CHEMBL3596463

 60 63  0  0  0  0  0  0  0  0999 V2000
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    1.9900   -2.4741    2.7080 C   0  0  0  0  0
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    0.8757   -2.5706    3.4841 F   0  0  0  0  0
    3.0372   -2.8146    3.5109 F   0  0  0  0  0
    3.6502   -6.2271   -0.2336 C   0  0  0  0  0
    3.1035   -7.3222    0.4947 O   0  0  0  0  0
    3.8913   -8.5074    0.3850 C   0  0  0  0  0
    3.2724   -9.6537    1.2592 C   0  0  0  0  0
    1.8417   -9.9610    0.7179 C   0  0  0  0  0
    1.8550  -10.5623   -0.6889 C   0  0  0  0  0
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    4.1255  -10.9396    1.0901 C   0  0  0  0  0
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    4.2628   -8.4623    3.3329 C   0  0  0  0  0
    4.2839   -8.1598    4.7002 C   0  0  0  0  0
    3.3267   -8.6942    5.5511 C   0  0  0  0  0
    2.3538   -9.5394    5.0344 C   0  0  0  0  0
    2.3333   -9.8419    3.6685 C   0  0  0  0  0
   -1.8238   -6.4310   -2.4146 H   0  0  0  0  0
   -0.6866   -6.1404   -1.1138 H   0  0  0  0  0
   -0.1122   -6.2432   -2.8095 H   0  0  0  0  0
   -2.7049   -4.7365   -3.7544 H   0  0  0  0  0
   -3.1800   -2.3540   -4.1282 H   0  0  0  0  0
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   -0.0291   -1.2771   -1.4512 H   0  0  0  0  0
    1.7183   -5.2804   -1.8869 H   0  0  0  0  0
    3.5666   -4.5823    1.9226 H   0  0  0  0  0
    0.1505   -2.2582    0.7492 H   0  0  0  0  0
    4.6584   -5.9934    0.1283 H   0  0  0  0  0
    3.7134   -6.4759   -1.2992 H   0  0  0  0  0
    4.9266   -8.2954    0.6737 H   0  0  0  0  0
    3.9287   -8.7845   -0.6727 H   0  0  0  0  0
    1.2171   -9.0595    0.7321 H   0  0  0  0  0
    1.3282  -10.6932    1.3502 H   0  0  0  0  0
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    3.3417   -8.4580    6.6109 H   0  0  0  0  0
    1.6052   -9.9711    5.6950 H   0  0  0  0  0
    1.5593  -10.5260    3.3357 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 39  1  0  0  0
  7  8  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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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596463

>  <PubChem CID>
24783421

>  <Formula>
C27H28F3NO

>  <Molecular Weight>
439.522000

>  <IUPAC Name>
4-[[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

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

>  <InChI Key>
OYMXEHPKUAGZNE-UHFFFAOYSA-N

