4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid

C13H17F4N3O4S — CID 122424246

IUPAC4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17F4N3O4S/c1-12(14,8-3-5-20(6-4-8)11(21)22)25(23,24)10-7-9(13(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyGBBLAVGDUGUDNB-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.29
Rot. Bonds3

About 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid

4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid (PubChem CID 122424246) has the molecular formula C13H17F4N3O4S and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
PubChem CID122424246
Molecular FormulaC13H17F4N3O4S
Molecular Weight387.36 g/mol
Exact Mass387.09
IUPAC Name4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17F4N3O4S/c1-12(14,8-3-5-20(6-4-8)11(21)22)25(23,24)10-7-9(13(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyGBBLAVGDUGUDNB-UHFFFAOYSA-N
XLogP2.29
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
CID 122424242
4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424245
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424251
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
CID 122424257
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424260
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424261
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424288
(R)-4-(1-Fluoro-1-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)sulfonyl)ethyl)piperidine hydrochloride
CID 122424292
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine;hydrochloride
CID 122424294
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
CID 122424295
4-[(1S)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424308
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine;hydrochloride
CID 122424316

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid (CID 122424246) is 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The InChIKey is GBBLAVGDUGUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O4S/c1-12(14,8-3-5-20(6-4-8)11(21)22)25(23,24)10-7-9(13(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).