6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid

C25H30F6N2O5S — CID 152720835

IUPAC6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC(F)(F)F)cc1
InChIInChI=1S/C25H30F6N2O5S/c1-2-3-4-5-6-7-8-9-14-39(36,37)33-18-12-10-17(11-13-18)21-20(38-16-24(26,27)28)15-19(25(29,30)31)22(32-21)23(34)35/h10-13,15,33H,2-9,14,16H2,1H3,(H,34,35)
InChIKeyZVOXHJJBUZNLGC-UHFFFAOYSA-N
MW584.58 g/mol
LogP7.29
Rot. Bonds15

About 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid

6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 152720835) has the molecular formula C25H30F6N2O5S and a molecular weight of 584.58 g/mol. Its IUPAC name is 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID152720835
Molecular FormulaC25H30F6N2O5S
Molecular Weight584.58 g/mol
Exact Mass584.18
IUPAC Name6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC(F)(F)F)cc1
InChIInChI=1S/C25H30F6N2O5S/c1-2-3-4-5-6-7-8-9-14-39(36,37)33-18-12-10-17(11-13-18)21-20(38-16-24(26,27)28)15-19(25(29,30)31)22(32-21)23(34)35/h10-13,15,33H,2-9,14,16H2,1H3,(H,34,35)
InChIKeyZVOXHJJBUZNLGC-UHFFFAOYSA-N
XLogP7.29
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]pyridin-2-yl]propanoic acid
CID 19957469
3-[3-[6-(4-Methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
CID 54214654
6-[4-(Methanesulfonamido)phenyl]-5-phenoxy-3-(trifluoromethyl)pyrazine-2-carboxylic acid
CID 68898760
Methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
CID 158195170
Methyl 5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)pyridine-2-carboxylate
CID 168162068
5-(2,2-Difluoroethoxy)-6-(4-fluorophenyl)-1-oxidopyridin-1-ium-2-carboxylic acid
CID 168162080
5-(2,2-Difluoroethoxy)-6-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 169977791
Methyl 5-(2,2-difluoroethoxy)-6-(4-ethenylphenyl)pyridine-2-carboxylate
CID 169977812
(E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid
CID 174363476
5-(2-Fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid
CID 177078669
6-(3,4-Difluorophenyl)-5-methoxypyridine-2-carboxylicacid
CID 122563348
6-(2,3-Difluorophenyl)-5-methoxypyridine-2-carboxylic acid
CID 133093822

Frequently Asked Questions

What is the IUPAC name of 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid (CID 152720835) is 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid is CCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC(F)(F)F)cc1.
What is the InChIKey of 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is ZVOXHJJBUZNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N2O5S/c1-2-3-4-5-6-7-8-9-14-39(36,37)33-18-12-10-17(11-13-18)21-20(38-16-24(26,27)28)15-19(25(29,30)31)22(32-21)23(34)35/h10-13,15,33H,2-9,14,16H2,1H3,(H,34,35).
What are the key properties of 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid?
6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 584.58 g/mol, XLogP of 7.29, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 152720835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).