
 CHEMBL1288880

106110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1288880

>  <PubChem CID>
52944587

>  <Formula>
C41H49ClF5N5O4S

>  <Molecular Weight>
838.376000

>  <IUPAC Name>
1-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)NS(=O)(=O)C1=C(C=C(C(=C1)C(=O)N2CCC(CC2)(CCN3CCC(CC3)N(CC=C)C(=O)NCC4=CC=C(C=C4)C(F)(F)F)C5=CC(=CC=C5)F)Cl)F

>  <Isomeric SMILES>
CC(C)(C)NS(=O)(=O)C1=C(C=C(C(=C1)C(=O)N2CCC(CC2)(CCN3CCC(CC3)N(CC=C)C(=O)NCC4=CC=C(C=C4)C(F)(F)F)C5=CC(=CC=C5)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C41H49ClF5N5O4S/c1-5-18-52(38(54)48-27-28-9-11-29(12-10-28)41(45,46)47)32-13-19-50(20-14-32)21-15-40(30-7-6-8-31(43)24-30)16-22-51(23-17-40)37(53)33-25-36(35(44)26-34(33)42)57(55,56)49-39(2,3)4/h5-12,24-26,32,49H,1,13-23,27H2,2-4H3,(H,48,54)

>  <InChI Key>
APZBZVHKLFMHLS-UHFFFAOYSA-N

