1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H15F4NO4S — CID 122105668

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H15F4NO4S/c1-8-4-9(13(20)21)7-19(6-8)24(22,23)12-3-2-10(15)5-11(12)14(16,17)18/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21)
InChIKeySKRMNYYWWFAIAO-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.58
Rot. Bonds3

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105668) has the molecular formula C14H15F4NO4S and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105668
Molecular FormulaC14H15F4NO4S
Molecular Weight369.34 g/mol
Exact Mass369.07
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H15F4NO4S/c1-8-4-9(13(20)21)7-19(6-8)24(22,23)12-3-2-10(15)5-11(12)14(16,17)18/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21)
InChIKeySKRMNYYWWFAIAO-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
CID 122106210
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
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
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-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105668) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SKRMNYYWWFAIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO4S/c1-8-4-9(13(20)21)7-19(6-8)24(22,23)12-3-2-10(15)5-11(12)14(16,17)18/h2-3,5,8-9H,4,6-7H2,1H3,(H,20,21).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).