4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

C23H25F5N4O4S — CID 3772110

IUPAC4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2(NC(=O)c3cc(F)c(F)c(C(F)(F)F)c3)CCNCC2)cc1
InChIInChI=1S/C23H25F5N4O4S/c1-14-2-4-16(5-3-14)37(35,36)31-11-10-30-21(34)22(6-8-29-9-7-22)32-20(33)15-12-17(23(26,27)28)19(25)18(24)13-15/h2-5,12-13,29,31H,6-11H2,1H3,(H,30,34)(H,32,33)
InChIKeyBUEUWHRNBPSNBH-UHFFFAOYSA-N
MW548.53 g/mol
LogP2.24
Rot. Bonds8

About 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (PubChem CID 3772110) has the molecular formula C23H25F5N4O4S and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
PubChem CID3772110
Molecular FormulaC23H25F5N4O4S
Molecular Weight548.53 g/mol
Exact Mass548.15
IUPAC Name4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C2(NC(=O)c3cc(F)c(F)c(C(F)(F)F)c3)CCNCC2)cc1
InChIInChI=1S/C23H25F5N4O4S/c1-14-2-4-16(5-3-14)37(35,36)31-11-10-30-21(34)22(6-8-29-9-7-22)32-20(33)15-12-17(23(26,27)28)19(25)18(24)13-15/h2-5,12-13,29,31H,6-11H2,1H3,(H,30,34)(H,32,33)
InChIKeyBUEUWHRNBPSNBH-UHFFFAOYSA-N
XLogP2.24
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 74226703
4-[[4-(dimethylamino)naphthalene-1-carbonyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 74228168
4-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 3278996
N-[4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidin-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 3863181
1-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119704154
4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 3855983
4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719842
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720362
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
N-[2-(benzenesulfonamido)ethyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119704269
N-[2-(benzenesulfonamido)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120921380
4-(methylamino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 119704161

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (CID 3772110) is 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C2(NC(=O)c3cc(F)c(F)c(C(F)(F)F)c3)CCNCC2)cc1.
What is the InChIKey of 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
The InChIKey is BUEUWHRNBPSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O4S/c1-14-2-4-16(5-3-14)37(35,36)31-11-10-30-21(34)22(6-8-29-9-7-22)32-20(33)15-12-17(23(26,27)28)19(25)18(24)13-15/h2-5,12-13,29,31H,6-11H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?
4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-difluoro-5-(trifluoromethyl)benzoyl]amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3772110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).