
 CHEMBL434142

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL434142

>  <PubChem CID>
44392491

>  <Formula>
C28H40Cl2F2N4O

>  <Molecular Weight>
557.552000

>  <IUPAC Name>
(5S)-5-[2-[3-(4-aminopiperidin-1-yl)azetidin-1-yl]ethyl]-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]piperidin-2-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(CCC1CN2CC(CCC2=O)(CCN3CC(C3)N4CCC(CC4)N)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <Isomeric SMILES>
C1CC(CCC1CN2C[C@@](CCC2=O)(CCN3CC(C3)N4CCC(CC4)N)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <InChI Std. ID>
InChI=1S/C28H40Cl2F2N4O/c29-24-2-1-21(15-25(24)30)27(11-14-34-17-23(18-34)35-12-6-22(33)7-13-35)8-5-26(37)36(19-27)16-20-3-9-28(31,32)10-4-20/h1-2,15,20,22-23H,3-14,16-19,33H2/t27-/m1/s1

>  <InChI Key>
KWPCKPAAXWLVFU-HHHXNRCGSA-N

