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

C27H35F3N2O5S — CID 152724181

IUPAC5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC2CC2)cc1
InChIInChI=1S/C27H35F3N2O5S/c1-2-3-4-5-6-7-8-9-16-38(35,36)32-21-14-12-20(13-15-21)24-23(37-18-19-10-11-19)17-22(27(28,29)30)25(31-24)26(33)34/h12-15,17,19,32H,2-11,16,18H2,1H3,(H,33,34)
InChIKeyZWGGFHLEZSHHPJ-UHFFFAOYSA-N
MW556.65 g/mol
LogP7.14
Rot. Bonds16

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

5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 152724181) has the molecular formula C27H35F3N2O5S and a molecular weight of 556.65 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID152724181
Molecular FormulaC27H35F3N2O5S
Molecular Weight556.65 g/mol
Exact Mass556.22
IUPAC Name5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC2CC2)cc1
InChIInChI=1S/C27H35F3N2O5S/c1-2-3-4-5-6-7-8-9-16-38(35,36)32-21-14-12-20(13-15-21)24-23(37-18-19-10-11-19)17-22(27(28,29)30)25(31-24)26(33)34/h12-15,17,19,32H,2-11,16,18H2,1H3,(H,33,34)
InChIKeyZWGGFHLEZSHHPJ-UHFFFAOYSA-N
XLogP7.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 57.14
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

5-(2,2-Difluoroethoxy)-6-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 169977791
(E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid
CID 174363476
5-(2-Methoxyethoxy)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 149841083
3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]pyridin-2-yl]propanoic acid
CID 150616439
6-[4-(Decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 152720835
5-Phenylmethoxy-6-propylpyridine-2-carboxylic acid
CID 66905163
3-[2-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-1-sulfoethyl]benzoic acid
CID 151391056
(E)-4-[3-dodecoxy-6-[2-(3-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid
CID 174317966
(E)-4-[3-dodecoxy-6-[2-(2-methoxycarbonylphenyl)-2-sulfoethyl]-2-pyridinyl]but-3-enoic acid
CID 174360064
Methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate
CID 178149987

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid (CID 152724181) is 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid is CCCCCCCCCCS(=O)(=O)Nc1ccc(-c2nc(C(=O)O)c(C(F)(F)F)cc2OCC2CC2)cc1.
What is the InChIKey of 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is ZWGGFHLEZSHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5S/c1-2-3-4-5-6-7-8-9-16-38(35,36)32-21-14-12-20(13-15-21)24-23(37-18-19-10-11-19)17-22(27(28,29)30)25(31-24)26(33)34/h12-15,17,19,32H,2-11,16,18H2,1H3,(H,33,34).
What are the key properties of 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 556.65 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 152724181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).