3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C27H32ClF2N3O4S — CID 159301733

IUPAC3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H32ClF2N3O4S/c1-38(36,37)23-16-24(32-26(35)20-3-2-4-21(28)15-20)25(31-17-23)33-11-7-19(8-12-33)14-22(34)13-18-5-9-27(29,30)10-6-18/h2-4,15-19H,5-14H2,1H3,(H,32,35)
InChIKeyLBKPTPNKTOLROP-UHFFFAOYSA-N
MW568.09 g/mol
LogP5.78
Rot. Bonds8

About 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 159301733) has the molecular formula C27H32ClF2N3O4S and a molecular weight of 568.09 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID159301733
Molecular FormulaC27H32ClF2N3O4S
Molecular Weight568.09 g/mol
Exact Mass567.18
IUPAC Name3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H32ClF2N3O4S/c1-38(36,37)23-16-24(32-26(35)20-3-2-4-21(28)15-20)25(31-17-23)33-11-7-19(8-12-33)14-22(34)13-18-5-9-27(29,30)10-6-18/h2-4,15-19H,5-14H2,1H3,(H,32,35)
InChIKeyLBKPTPNKTOLROP-UHFFFAOYSA-N
XLogP5.78
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one
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US20250090540, Example I-748
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N-(4-chloro-2-fluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
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[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
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N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]benzenesulfonamide
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1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 58327818
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 67091587
N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 67091588
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(4-methanesulfonylbenzyl)benzamide
CID 67091847
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 67091892
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 67092243
N-[5-methylsulfonyl-2-[4-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]piperidin-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67322249

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 159301733) is 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)CC3CCC(F)(F)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is LBKPTPNKTOLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N3O4S/c1-38(36,37)23-16-24(32-26(35)20-3-2-4-21(28)15-20)25(31-17-23)33-11-7-19(8-12-33)14-22(34)13-18-5-9-27(29,30)10-6-18/h2-4,15-19H,5-14H2,1H3,(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 568.09 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[3-(4,4-difluorocyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 159301733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).