N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide

C25H20ClF6N3O4S — CID 87719666

IUPACN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H20ClF6N3O4S/c26-22-8-6-16(14-33-22)23(36)35-11-9-17(10-12-35)34-40(37,38)21-7-5-15(13-19(21)24(27,28)29)18-3-1-2-4-20(18)39-25(30,31)32/h1-8,13-14,17,34H,9-12H2
InChIKeyHRBXWHRLQPMAMP-UHFFFAOYSA-N
MW607.96 g/mol
LogP5.90
Rot. Bonds6

About N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87719666) has the molecular formula C25H20ClF6N3O4S and a molecular weight of 607.96 g/mol. Its IUPAC name is N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87719666
Molecular FormulaC25H20ClF6N3O4S
Molecular Weight607.96 g/mol
Exact Mass607.08
IUPAC NameN-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H20ClF6N3O4S/c26-22-8-6-16(14-33-22)23(36)35-11-9-17(10-12-35)34-40(37,38)21-7-5-15(13-19(21)24(27,28)29)18-3-1-2-4-20(18)39-25(30,31)32/h1-8,13-14,17,34H,9-12H2
InChIKeyHRBXWHRLQPMAMP-UHFFFAOYSA-N
XLogP5.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.96
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 87719694
4-[[4-(2-methoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154281676
N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69166772
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154079643
4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719992
N-[1-(2-aminoacetyl)piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69167156
3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 24955649
4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719374
4-[[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154237982
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 67491184
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 171913966

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 87719666) is N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2ccc(-c3ccccc3OC(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HRBXWHRLQPMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O4S/c26-22-8-6-16(14-33-22)23(36)35-11-9-17(10-12-35)34-40(37,38)21-7-5-15(13-19(21)24(27,28)29)18-3-1-2-4-20(18)39-25(30,31)32/h1-8,13-14,17,34H,9-12H2.
What are the key properties of N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 607.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87719666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).