
 CHEMBL497746

 77 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL497746

>  <PubChem CID>
44577060

>  <Formula>
C29H40ClFN4O2

>  <Molecular Weight>
531.113000

>  <IUPAC Name>
N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=C(C=CC=C3F)[C@H](C(C)C)NC(=O)CCN(C)C

>  <InChI Std. ID>
InChI=1S/C29H40ClFN4O2/c1-20(2)27(32-26(36)13-14-33(4)5)24-7-6-8-25(31)28(24)34-15-17-35(18-16-34)29(37)21(3)19-22-9-11-23(30)12-10-22/h6-12,20-21,27H,13-19H2,1-5H3,(H,32,36)/t21-,27+/m1/s1

>  <InChI Key>
ROSDSGGMKIYLIM-ZBLYBZFDSA-N

