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

C28H35ClFN3O4S — CID 161234713

IUPAC3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCC1(F)CCC(CC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C28H35ClFN3O4S/c1-28(30)10-6-19(7-11-28)14-23(34)15-20-8-12-33(13-9-20)26-25(17-24(18-31-26)38(2,36)37)32-27(35)21-4-3-5-22(29)16-21/h3-5,16-20H,6-15H2,1-2H3,(H,32,35)
InChIKeyAHIFTXIOUXAGRU-UHFFFAOYSA-N
MW564.12 g/mol
LogP5.87
Rot. Bonds8

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

3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 161234713) has the molecular formula C28H35ClFN3O4S and a molecular weight of 564.12 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID161234713
Molecular FormulaC28H35ClFN3O4S
Molecular Weight564.12 g/mol
Exact Mass563.20
IUPAC Name3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCC1(F)CCC(CC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C28H35ClFN3O4S/c1-28(30)10-6-19(7-11-28)14-23(34)15-20-8-12-33(13-9-20)26-25(17-24(18-31-26)38(2,36)37)32-27(35)21-4-3-5-22(29)16-21/h3-5,16-20H,6-15H2,1-2H3,(H,32,35)
InChIKeyAHIFTXIOUXAGRU-UHFFFAOYSA-N
XLogP5.87
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]benzamide
CID 5072686
N-[6-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 132464239
4-chloro-N-[1-[(E)-[(cyanoamino)-[[5-(4-fluorophenyl)sulfonyl-3-pyridinyl]amino]methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 18770609
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
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
3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67322861
3-chloro-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]benzamide
CID 67323172
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 67323927
3-chloro-N-[2-[4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67340367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 161234713) is 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CC1(F)CCC(CC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is AHIFTXIOUXAGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN3O4S/c1-28(30)10-6-19(7-11-28)14-23(34)15-20-8-12-33(13-9-20)26-25(17-24(18-31-26)38(2,36)37)32-27(35)21-4-3-5-22(29)16-21/h3-5,16-20H,6-15H2,1-2H3,(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[3-(4-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 564.12 g/mol, XLogP of 5.87, 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-fluoro-4-methylcyclohexyl)-2-oxopropyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 161234713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).