2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide

C22H23ClF4N2O4S — CID 88932902

IUPAC2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)NCC2(C)CCC(F)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(Cl)n1
InChIInChI=1S/C22H23ClF4N2O4S/c1-20(13-28-19(30)14-10-17(23)29-18(11-14)33-2)6-8-21(24,9-7-20)34(31,32)16-5-3-4-15(12-16)22(25,26)27/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,30)
InChIKeySETYGBPILVVZPZ-UHFFFAOYSA-N
MW522.95 g/mol
LogP5.21
Rot. Bonds6

About 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide

2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide (PubChem CID 88932902) has the molecular formula C22H23ClF4N2O4S and a molecular weight of 522.95 g/mol. Its IUPAC name is 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide
PubChem CID88932902
Molecular FormulaC22H23ClF4N2O4S
Molecular Weight522.95 g/mol
Exact Mass522.10
IUPAC Name2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)NCC2(C)CCC(F)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(Cl)n1
InChIInChI=1S/C22H23ClF4N2O4S/c1-20(13-28-19(30)14-10-17(23)29-18(11-14)33-2)6-8-21(24,9-7-20)34(31,32)16-5-3-4-15(12-16)22(25,26)27/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,30)
InChIKeySETYGBPILVVZPZ-UHFFFAOYSA-N
XLogP5.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 55.21
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

[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
CID 86671332
N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
CID 67054701
N-[(2-methylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 114761880
tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002083
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88932700
N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 95983115
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-(trifluoromethyl)benzamide
CID 114758864
1-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]ethanone
CID 143311241
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 20859726
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide (CID 88932902) is 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide is COc1cc(C(=O)NCC2(C)CCC(F)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide?
The InChIKey is SETYGBPILVVZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O4S/c1-20(13-28-19(30)14-10-17(23)29-18(11-14)33-2)6-8-21(24,9-7-20)34(31,32)16-5-3-4-15(12-16)22(25,26)27/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,30).
What are the key properties of 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide?
2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide has a molecular weight of 522.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide is sourced from PubChem (CID 88932902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).