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

C17H17F3N4O3 — CID 122118632

IUPAC5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1
InChIInChI=1S/C17H17F3N4O3/c1-10-6-11(16(26)27)8-23(7-10)15(25)13-9-24(22-21-13)14-5-3-2-4-12(14)17(18,19)20/h2-5,9-11H,6-8H2,1H3,(H,26,27)
InChIKeyIPLIIVWLQSYCJO-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.47
Rot. Bonds3

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

5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122118632) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122118632
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1
InChIInChI=1S/C17H17F3N4O3/c1-10-6-11(16(26)27)8-23(7-10)15(25)13-9-24(22-21-13)14-5-3-2-4-12(14)17(18,19)20/h2-5,9-11H,6-8H2,1H3,(H,26,27)
InChIKeyIPLIIVWLQSYCJO-UHFFFAOYSA-N
XLogP2.47
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122118632) is 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1.
What is the InChIKey of 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is IPLIIVWLQSYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-10-6-11(16(26)27)8-23(7-10)15(25)13-9-24(22-21-13)14-5-3-2-4-12(14)17(18,19)20/h2-5,9-11H,6-8H2,1H3,(H,26,27).
What are the key properties of 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).