
 CHEMBL1196971

 88 91  0  0  0  0  0  0  0  0999 V2000
    2.9002   -1.4592    1.4067 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1196971

>  <PubChem CID>
44391927

>  <Formula>
C31H48FN5O3

>  <Molecular Weight>
557.755000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1(CCN(CC1)C(=O)C(CC2=CC=C(C=C2)F)NC(=O)C3CNCCN3C)C4CCCCC4

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)F)NC(=O)[C@@H]3CNCCN3C)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C31H48FN5O3/c1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-33-16-19-36(26)4/h10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40)/t25-,26+/m1/s1

>  <InChI Key>
AQQUROKWABNSSB-FTJBHMTQSA-N

