(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C14H16F3NO4S — CID 122105471

IUPAC(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c1-9-12(13(19)20)6-3-7-18(9)23(21,22)11-5-2-4-10(8-11)14(15,16)17/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,19,20)/t9-,12-/m1/s1
InChIKeyBWSOJBNFWPEOQM-BXKDBHETSA-N
MW351.35 g/mol
LogP2.58
Rot. Bonds3

About (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105471) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122105471
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c1-9-12(13(19)20)6-3-7-18(9)23(21,22)11-5-2-4-10(8-11)14(15,16)17/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,19,20)/t9-,12-/m1/s1
InChIKeyBWSOJBNFWPEOQM-BXKDBHETSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]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

(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122104755
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 122105471) is (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is BWSOJBNFWPEOQM-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-9-12(13(19)20)6-3-7-18(9)23(21,22)11-5-2-4-10(8-11)14(15,16)17/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,19,20)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 351.35 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 (2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).