4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid

C13H18F3N3O4S — CID 122424242

IUPAC4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18F3N3O4S/c1-13(16,8-3-5-19(6-4-8)12(20)21)24(22,23)10-7-9(11(14)15)17-18(10)2/h7-8,11H,3-6H2,1-2H3,(H,20,21)
InChIKeyKTKLFOLPQGGLFM-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.21
Rot. Bonds4

About 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid

4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid (PubChem CID 122424242) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
PubChem CID122424242
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC Name4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H18F3N3O4S/c1-13(16,8-3-5-19(6-4-8)12(20)21)24(22,23)10-7-9(11(14)15)17-18(10)2/h7-8,11H,3-6H2,1-2H3,(H,20,21)
InChIKeyKTKLFOLPQGGLFM-UHFFFAOYSA-N
XLogP2.21
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid (CID 122424242) is 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid?
The InChIKey is KTKLFOLPQGGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-13(16,8-3-5-19(6-4-8)12(20)21)24(22,23)10-7-9(11(14)15)17-18(10)2/h7-8,11H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid?
4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).