
 SCHEMBL1984740

 67 70  0  0  0  0  0  0  0  0999 V2000
    5.2378    4.1722    1.5624 C   0  0  0  0  0
    4.9850    3.0190    0.6048 C   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1984740

>  <PubChem CID>
53247482

>  <Formula>
C27H30ClF2N3O4

>  <Molecular Weight>
534.001000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(C1CN(CC1C2=CC(=C(C=C2)Cl)F)C(=O)C3CCN(CC3)C(=O)C)C(=O)OC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCN([C@@H]1CN(C[C@H]1C2=CC(=C(C=C2)Cl)F)C(=O)C3CCN(CC3)C(=O)C)C(=O)OC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H30ClF2N3O4/c1-3-33(27(36)37-21-7-5-20(29)6-8-21)25-16-32(15-22(25)19-4-9-23(28)24(30)14-19)26(35)18-10-12-31(13-11-18)17(2)34/h4-9,14,18,22,25H,3,10-13,15-16H2,1-2H3/t22-,25+/m0/s1

>  <InChI Key>
AQZPAWUXICTDCZ-WIOPSUGQSA-N

