1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H16F3NO5S — CID 122106140

IUPAC1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1
InChIInChI=1S/C14H16F3NO5S/c1-8-4-9(13(20)21)7-18(6-8)24(22,23)12-5-10(14(15,16)17)2-3-11(12)19/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,20,21)
InChIKeyOKHQIGXCZSZRCD-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106140) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106140
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1
InChIInChI=1S/C14H16F3NO5S/c1-8-4-9(13(20)21)7-18(6-8)24(22,23)12-5-10(14(15,16)17)2-3-11(12)19/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,20,21)
InChIKeyOKHQIGXCZSZRCD-UHFFFAOYSA-N
XLogP2.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068419
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
CID 122106210
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106140) is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1.
What is the InChIKey of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is OKHQIGXCZSZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-8-4-9(13(20)21)7-18(6-8)24(22,23)12-5-10(14(15,16)17)2-3-11(12)19/h2-3,5,8-9,19H,4,6-7H2,1H3,(H,20,21).
What are the key properties of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 367.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).