3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C27H28ClFN4O4S — CID 67341898

IUPAC3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3ccccc3F)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-38(36,37)22-15-24(32-27(35)19-6-4-7-21(28)14-19)26(31-17-22)33-11-9-18(10-12-33)13-25(34)30-16-20-5-2-3-8-23(20)29/h2-8,14-15,17-18H,9-13,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyFKBXIYHQIBKKPY-UHFFFAOYSA-N
MW559.06 g/mol
LogP4.45
Rot. Bonds8

About 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67341898) has the molecular formula C27H28ClFN4O4S and a molecular weight of 559.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67341898
Molecular FormulaC27H28ClFN4O4S
Molecular Weight559.06 g/mol
Exact Mass558.15
IUPAC Name3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3ccccc3F)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O4S/c1-38(36,37)22-15-24(32-27(35)19-6-4-7-21(28)14-19)26(31-17-22)33-11-9-18(10-12-33)13-25(34)30-16-20-5-2-3-8-23(20)29/h2-8,14-15,17-18H,9-13,16H2,1H3,(H,30,34)(H,32,35)
InChIKeyFKBXIYHQIBKKPY-UHFFFAOYSA-N
XLogP4.45
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 67322741
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 77270238
3-chloro-N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 87355894
N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
CID 87355519
3-chloro-N-[5-methylsulfonyl-2-[4-[(4S)-2-oxo-4-phenylpentyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 158313477
3-chloro-N-[5-chloro-2-[4-[3-[(3S)-1-methylpiperidin-3-yl]-2-oxopropyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 159708927
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
3-chloro-N-[5-chloro-2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307301
1-[5-chloro-3-[(3-chlorobenzoyl)amino]-2-pyridinyl]piperidine-4-carboxylic acid
CID 67344796
3-chloro-N-[5-chloro-2-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 67341438
3-chloro-N-[2-[4-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[5-methylsulfonyl-2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 158508746
3-chloro-N-[5-chloro-2-[4-[2-(4-formyl-1,4-diazepan-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 87363267

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67341898) is 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3ccccc3F)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is FKBXIYHQIBKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4S/c1-38(36,37)22-15-24(32-27(35)19-6-4-7-21(28)14-19)26(31-17-22)33-11-9-18(10-12-33)13-25(34)30-16-20-5-2-3-8-23(20)29/h2-8,14-15,17-18H,9-13,16H2,1H3,(H,30,34)(H,32,35).
What are the key properties of 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 559.06 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67341898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).