2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid

C14H16F3NO4S — CID 57436798

IUPAC2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20/h3-4,6,8,11H,1-2,5,7,9H2,(H,19,20)
InChIKeyZJTCVCIRHVPNAR-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.72
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid (PubChem CID 57436798) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
PubChem CID57436798
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20/h3-4,6,8,11H,1-2,5,7,9H2,(H,19,20)
InChIKeyZJTCVCIRHVPNAR-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride
CID 161069688
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 66756324
N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 68631758
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
N-[6-(1-piperidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448531
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
2-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 70264662

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid (CID 57436798) is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid?
The InChIKey is ZJTCVCIRHVPNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)10-4-3-6-12(8-10)23(21,22)18-7-2-1-5-11(18)9-13(19)20/h3-4,6,8,11H,1-2,5,7,9H2,(H,19,20).
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid?
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid has a molecular weight of 351.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 57436798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).