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

C12H15F4N3O4S — CID 122424318

IUPAC4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H15F4N3O4S/c1-18-9(6-8(17-18)12(14,15)16)24(22,23)10(13)7-2-4-19(5-3-7)11(20)21/h6-7,10H,2-5H2,1H3,(H,20,21)
InChIKeyTYTWHJWTMLFUIP-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.90
Rot. Bonds3

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

4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424318) has the molecular formula C12H15F4N3O4S and a molecular weight of 373.33 g/mol. Its IUPAC name is 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID122424318
Molecular FormulaC12H15F4N3O4S
Molecular Weight373.33 g/mol
Exact Mass373.07
IUPAC Name4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H15F4N3O4S/c1-18-9(6-8(17-18)12(14,15)16)24(22,23)10(13)7-2-4-19(5-3-7)11(20)21/h6-7,10H,2-5H2,1H3,(H,20,21)
InChIKeyTYTWHJWTMLFUIP-UHFFFAOYSA-N
XLogP1.90
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid (CID 122424318) is 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is TYTWHJWTMLFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O4S/c1-18-9(6-8(17-18)12(14,15)16)24(22,23)10(13)7-2-4-19(5-3-7)11(20)21/h6-7,10H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).