1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid

C16H14F4N4O3 — CID 119166084

IUPAC1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C16H14F4N4O3/c17-10-3-1-2-4-11(10)24-13(16(18,19)20)12(21-22-24)14(25)23-7-5-9(6-8-23)15(26)27/h1-4,9H,5-8H2,(H,26,27)
InChIKeyDGHWKBPQPIZLIH-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.36
Rot. Bonds3

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

1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119166084) has the molecular formula C16H14F4N4O3 and a molecular weight of 386.31 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID119166084
Molecular FormulaC16H14F4N4O3
Molecular Weight386.31 g/mol
Exact Mass386.10
IUPAC Name1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CC1
InChIInChI=1S/C16H14F4N4O3/c17-10-3-1-2-4-11(10)24-13(16(18,19)20)12(21-22-24)14(25)23-7-5-9(6-8-23)15(26)27/h1-4,9H,5-8H2,(H,26,27)
InChIKeyDGHWKBPQPIZLIH-UHFFFAOYSA-N
XLogP2.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-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

Related Compounds

[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561897
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 166297039
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882
N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402
1-(2-fluorophenyl)-N-(2-methylpiperidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 120573418
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
5-cyclohexyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201206

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid (CID 119166084) is 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2nnn(-c3ccccc3F)c2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is DGHWKBPQPIZLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O3/c17-10-3-1-2-4-11(10)24-13(16(18,19)20)12(21-22-24)14(25)23-7-5-9(6-8-23)15(26)27/h1-4,9H,5-8H2,(H,26,27).
What are the key properties of 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid?
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).