
 SCHEMBL1990051

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1990051

>  <PubChem CID>
53245908

>  <Formula>
C33H36ClFN4O4

>  <Molecular Weight>
607.123000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C33H36ClFN4O4/c1-21(2)39(33(42)43-28-11-9-27(35)10-12-28)30-20-38(19-29(30)23-4-7-26(34)8-5-23)32(41)24-14-16-37(17-15-24)31-13-6-25(18-36-31)22(3)40/h4-13,18,21,24,29-30H,14-17,19-20H2,1-3H3/t29-,30+/m0/s1

>  <InChI Key>
BWAXAOWUFKRXEW-XZWHSSHBSA-N

