
 CHEMBL489297

 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL489297

>  <PubChem CID>
15984242

>  <Formula>
C27H37FN4O

>  <Molecular Weight>
452.618000

>  <IUPAC Name>
2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CC=C(C=C2)C(C)C(=O)N3CCC(CC3)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC=C(C=C2)C(C)C(=O)N3CCC(CC3)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H37FN4O/c1-19-16-31(17-20(2)29-19)18-22-4-6-23(7-5-22)21(3)27(33)32-14-12-26(13-15-32)30-25-10-8-24(28)9-11-25/h4-11,19-21,26,29-30H,12-18H2,1-3H3/t19-,20+,21?

>  <InChI Key>
DSMHXHKJIOOKIY-WCRBZPEASA-N

