1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C13H14F3NO4S — CID 3463250

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-4-1-5-11(7-10)22(20,21)17-6-2-3-9(8-17)12(18)19/h1,4-5,7,9H,2-3,6,8H2,(H,18,19)
InChIKeyOLNIEFPOLTZGQL-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.19
Rot. Bonds3

About 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 3463250) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID3463250
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-4-1-5-11(7-10)22(20,21)17-6-2-3-9(8-17)12(18)19/h1,4-5,7,9H,2-3,6,8H2,(H,18,19)
InChIKeyOLNIEFPOLTZGQL-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120605790
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
1-(benzenesulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 60550897
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 51071393
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 3463250) is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is OLNIEFPOLTZGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)10-4-1-5-11(7-10)22(20,21)17-6-2-3-9(8-17)12(18)19/h1,4-5,7,9H,2-3,6,8H2,(H,18,19).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 3463250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).