
 CHEMBL394160

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL394160

>  <PubChem CID>
44433475

>  <Formula>
C29H40ClFN4O

>  <Molecular Weight>
515.114000

>  <IUPAC Name>
[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CN1CC(C(C1)C(=O)N2CCN(CC2)C3=C(C=CC=C3F)C(C(C)C)N)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)CN1C[C@H]([C@@H](C1)C(=O)N2CCN(CC2)C3=C(C=CC=C3F)[C@H](C(C)C)N)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C29H40ClFN4O/c1-19(2)16-33-17-24(21-8-10-22(30)11-9-21)25(18-33)29(36)35-14-12-34(13-15-35)28-23(27(32)20(3)4)6-5-7-26(28)31/h5-11,19-20,24-25,27H,12-18,32H2,1-4H3/t24-,25+,27-/m0/s1

>  <InChI Key>
AAQQSWWMBVNKIB-WEWMWRJBSA-N

