
 CHEMBL1084165

 72 74  0  0  0  0  0  0  0  0999 V2000
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    8.6858    7.1827   -0.8075 C   0  0  0  0  0
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    2.7870    3.0482   -1.6599 H   0  0  0  0  0
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    8.1770    1.5467    1.0921 H   0  0  0  0  0
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    9.9350   -0.8542   -1.9962 H   0  0  0  0  0
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    9.2984    8.0005   -0.4068 H   0  0  0  0  0
    7.3708    8.4786   -1.9505 H   0  0  0  0  0
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    7.3812    9.7041    2.8340 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084165

>  <PubChem CID>
46889667

>  <Formula>
C29H30ClF6N3O3

>  <Molecular Weight>
618.017000

>  <IUPAC Name>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]pyridin-3-yl]-N,2-dimethylpropanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCCO)CCO

>  <Isomeric SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCCO)CCO

>  <InChI Std. ID>
InChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3

>  <InChI Key>
AEGNZBVDAJJKQJ-UHFFFAOYSA-N

