
 CHEMBL379489

 76 80  0  0  0  0  0  0  0  0999 V2000
    1.3800   -0.2904   -0.7644 C   0  0  0  0  0
    2.5652    0.3374   -0.1379 N   0  0  0  0  0
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    4.3794   -1.3123    1.3211 H   0  0  0  0  0
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    5.1537   -2.6222    3.0817 H   0  0  0  0  0
    1.3721    2.2180   -2.0043 H   0  0  0  0  0
    3.0822    1.9215   -2.2159 H   0  0  0  0  0
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    5.3555    3.1028   -1.6884 H   0  0  0  0  0
    4.3693    5.3891   -3.3925 H   0  0  0  0  0
    4.9497    3.7899   -3.8821 H   0  0  0  0  0
    7.2562    4.4946   -3.6142 H   0  0  0  0  0
    6.4878    5.9478   -4.2895 H   0  0  0  0  0
    7.7914    6.2753   -2.0034 H   0  0  0  0  0
    6.1219    6.8739   -2.0538 H   0  0  0  0  0
    7.1296    4.2484   -0.8927 H   0  0  0  0  0
    6.0860    5.4513   -0.1444 H   0  0  0  0  0
    0.2817    3.7413   -0.4465 H   0  0  0  0  0
   -1.4319    4.3571    1.1019 H   0  0  0  0  0
   -0.0335    1.3816    3.8811 H   0  0  0  0  0
    1.7608    0.7967    2.3422 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL379489

>  <PubChem CID>
10312244

>  <Formula>
C33H34ClF3N4O

>  <Molecular Weight>
595.107000

>  <IUPAC Name>
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F)C2(CCN(CC2)C3CCCC3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
CN(CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F)C2(CCN(CC2)C3CCCC3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C33H34ClF3N4O/c1-40(22-31(42)39-27-13-14-30(34)29(20-27)33(35,36)37)32(15-17-41(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-38/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,39,42)

>  <InChI Key>
GEIBEOSSYAMBAM-UHFFFAOYSA-N

