5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C12H13F3N2O3S — CID 122117347

IUPAC5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H13F3N2O3S/c1-6-2-7(10(19)20)4-17(3-6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyONZWINAVOGYQTM-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.34
Rot. Bonds2

About 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122117347) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122117347
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H13F3N2O3S/c1-6-2-7(10(19)20)4-17(3-6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20)
InChIKeyONZWINAVOGYQTM-UHFFFAOYSA-N
XLogP2.34
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122117347) is 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2csc(C(F)(F)F)n2)C1.
What is the InChIKey of 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ONZWINAVOGYQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-6-2-7(10(19)20)4-17(3-6)9(18)8-5-21-11(16-8)12(13,14)15/h5-7H,2-4H2,1H3,(H,19,20).
What are the key properties of 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).