5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid

C13H15F3N2O4S — CID 122106210

IUPAC5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O4S/c1-8-5-9(12(19)20)7-18(6-8)23(21,22)10-3-2-4-17-11(10)13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyYBOWKHCJBKHGFM-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.83
Rot. Bonds3

About 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid

5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid (PubChem CID 122106210) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
PubChem CID122106210
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O4S/c1-8-5-9(12(19)20)7-18(6-8)23(21,22)10-3-2-4-17-11(10)13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyYBOWKHCJBKHGFM-UHFFFAOYSA-N
XLogP1.83
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140
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-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212
3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105977
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid (CID 122106210) is 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is YBOWKHCJBKHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-8-5-9(12(19)20)7-18(6-8)23(21,22)10-3-2-4-17-11(10)13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,19,20).
What are the key properties of 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid?
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122106210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).