
 SCHEMBL1985493

 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1985493

>  <PubChem CID>
53245783

>  <Formula>
C31H31ClF4N4O3

>  <Molecular Weight>
619.058000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(C1CN(CC1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C(=O)OC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCN([C@@H]1CN(C[C@H]1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C(=O)OC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C31H31ClF4N4O3/c1-2-40(30(42)43-25-10-8-24(33)9-11-25)27-19-39(18-26(27)20-3-6-23(32)7-4-20)29(41)21-13-15-38(16-14-21)28-12-5-22(17-37-28)31(34,35)36/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m0/s1

>  <InChI Key>
BJVAYKXKZLTDMD-RRPNLBNLSA-N

