2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H32F4N4O4S — CID 167273029

IUPAC2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC(=C(F)F)CC2)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C27H32F4N4O4S/c1-18-14-21(16-22(15-18)34-10-6-27(30,31)7-11-34)32-26(37)23-3-2-20(33-40(38,39)13-12-36)17-24(23)35-8-4-19(5-9-35)25(28)29/h2-3,14-17,33,36H,4-13H2,1H3,(H,32,37)
InChIKeyOIQUUVLNXUNKOQ-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.97
Rot. Bonds8

About 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 167273029) has the molecular formula C27H32F4N4O4S and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID167273029
Molecular FormulaC27H32F4N4O4S
Molecular Weight584.64 g/mol
Exact Mass584.21
IUPAC Name2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC(=C(F)F)CC2)cc(N2CCC(F)(F)CC2)c1
InChIInChI=1S/C27H32F4N4O4S/c1-18-14-21(16-22(15-18)34-10-6-27(30,31)7-11-34)32-26(37)23-3-2-20(33-40(38,39)13-12-36)17-24(23)35-8-4-19(5-9-35)25(28)29/h2-3,14-17,33,36H,4-13H2,1H3,(H,32,37)
InChIKeyOIQUUVLNXUNKOQ-UHFFFAOYSA-N
XLogP4.97
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
CID 167272304
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-methylimidazo[1,2-a]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484715
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[3-(difluoromethylidene)pyrrolidin-1-yl]-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484615
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331915
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 154957797
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(4,4-dimethyl-1,4-azasilinan-1-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170950389
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 167273029) is 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC(=C(F)F)CC2)cc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is OIQUUVLNXUNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O4S/c1-18-14-21(16-22(15-18)34-10-6-27(30,31)7-11-34)32-26(37)23-3-2-20(33-40(38,39)13-12-36)17-24(23)35-8-4-19(5-9-35)25(28)29/h2-3,14-17,33,36H,4-13H2,1H3,(H,32,37).
What are the key properties of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 584.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 167273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).