
 CHEMBL185094

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL185094

>  <PubChem CID>
44393889

>  <Formula>
C39H43ClFN5O2

>  <Molecular Weight>
668.254000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[1-[2-(2-fluorophenyl)ethylamino]ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)NCCC6=CC=CC=C6F

>  <Isomeric SMILES>
CC(C1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)NCCC6=CC=CC=C6F

>  <InChI Std. ID>
InChI=1S/C39H43ClFN5O2/c1-27(42-19-18-29-8-4-6-12-34(29)41)33-11-5-7-13-37(33)45-20-22-46(23-21-45)39(48)36(24-28-14-16-32(40)17-15-28)44-38(47)35-25-30-9-2-3-10-31(30)26-43-35/h2-17,27,35-36,42-43H,18-26H2,1H3,(H,44,47)/t27?,35-,36-/m1/s1

>  <InChI Key>
ACJLOAVPAVWLDZ-MIDVGDEHSA-N

