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

C13H17F4N3O4S — CID 122424245

IUPAC4-[(1R)-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)/t12-/m1/s1
InChIKeyGBBLAVGDUGUDNB-GFCCVEGCSA-N
MW387.36 g/mol
LogP2.29
Rot. Bonds3

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

4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid (PubChem CID 122424245) has the molecular formula C13H17F4N3O4S and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
PubChem CID122424245
Molecular FormulaC13H17F4N3O4S
Molecular Weight387.36 g/mol
Exact Mass387.09
IUPAC Name4-[(1R)-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)/t12-/m1/s1
InChIKeyGBBLAVGDUGUDNB-GFCCVEGCSA-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

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid (CID 122424245) is 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-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-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
The InChIKey is GBBLAVGDUGUDNB-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid?
4-[(1R)-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-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).