(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

C13H14F3NO5S — CID 135116728

IUPAC(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)9-3-1-2-4-11(9)23(21,22)17-6-5-8(12(19)20)10(18)7-17/h1-4,8,10,18H,5-7H2,(H,19,20)/t8-,10+/m0/s1
InChIKeyCKVYGJBYDFOTCO-WCBMZHEXSA-N
MW353.32 g/mol
LogP1.16
Rot. Bonds3

About (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 135116728) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID135116728
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)9-3-1-2-4-11(9)23(21,22)17-6-5-8(12(19)20)10(18)7-17/h1-4,8,10,18H,5-7H2,(H,19,20)/t8-,10+/m0/s1
InChIKeyCKVYGJBYDFOTCO-WCBMZHEXSA-N
XLogP1.16
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-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

4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530321
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 135116728) is (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is CKVYGJBYDFOTCO-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c14-13(15,16)9-3-1-2-4-11(9)23(21,22)17-6-5-8(12(19)20)10(18)7-17/h1-4,8,10,18H,5-7H2,(H,19,20)/t8-,10+/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).