
 CHEMBL380855

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL380855

>  <PubChem CID>
10232787

>  <Formula>
C35H43ClFN5O2

>  <Molecular Weight>
620.210000

>  <IUPAC Name>
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CC(C1=CC=CC=C1F)N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)CC4C5=CC=CC=C5CN4

>  <Isomeric SMILES>
CCN(CC)CC(C1=CC=CC=C1F)N2CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)CC4C5=CC=CC=C5CN4

>  <InChI Std. ID>
InChI=1S/C35H43ClFN5O2/c1-3-40(4-2)24-33(29-11-7-8-12-30(29)37)41-17-19-42(20-18-41)35(44)32(21-25-13-15-27(36)16-14-25)39-34(43)22-31-28-10-6-5-9-26(28)23-38-31/h5-16,31-33,38H,3-4,17-24H2,1-2H3,(H,39,43)/t31?,32-,33?/m1/s1

>  <InChI Key>
AITZMTQUXXOZQF-QYEGGPJFSA-N

