5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

C13H14F3NO4S — CID 122105614

IUPAC5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H14F3NO4S/c1-7-2-8(13(18)19)6-17(5-7)22(20,21)9-3-10(14)12(16)11(15)4-9/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyZSRMPZYQCZVJLL-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.84
Rot. Bonds3

About 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105614) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105614
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H14F3NO4S/c1-7-2-8(13(18)19)6-17(5-7)22(20,21)9-3-10(14)12(16)11(15)4-9/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyZSRMPZYQCZVJLL-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
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
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
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
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122106185
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105614) is 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is ZSRMPZYQCZVJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-7-2-8(13(18)19)6-17(5-7)22(20,21)9-3-10(14)12(16)11(15)4-9/h3-4,7-8H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).