
 CHEMBL90878

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0464    2.4377    2.3186 C   0  0  0  0  0
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    8.6433    0.3204    1.5282 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL90878

>  <PubChem CID>
10530686

>  <Formula>
C27H31ClF3N5O2

>  <Molecular Weight>
550.023000

>  <IUPAC Name>
8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=O)C1=CN=C2C(=C1NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C=CC=C2Cl

>  <Isomeric SMILES>
CN(C)C(=O)C1=CN=C2C(=C1NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F)C=CC=C2Cl

>  <InChI Std. ID>
InChI=1S/C27H31ClF3N5O2/c1-34(2)26(37)20-17-33-25-19(7-5-8-21(25)28)24(20)32-11-6-12-35-13-15-36(16-14-35)22-9-3-4-10-23(22)38-18-27(29,30)31/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,32,33)

>  <InChI Key>
GCDVKULSRAUNGQ-UHFFFAOYSA-N

