3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid

C15H14F4N4O3 — CID 119249216

IUPAC3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H14F4N4O3/c1-14(2,13(25)26)7-20-12(24)10-11(15(17,18)19)23(22-21-10)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyRMXFIJUVKNQNHZ-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.27
Rot. Bonds5

About 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249216) has the molecular formula C15H14F4N4O3 and a molecular weight of 374.29 g/mol. Its IUPAC name is 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249216
Molecular FormulaC15H14F4N4O3
Molecular Weight374.29 g/mol
Exact Mass374.10
IUPAC Name3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H14F4N4O3/c1-14(2,13(25)26)7-20-12(24)10-11(15(17,18)19)23(22-21-10)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyRMXFIJUVKNQNHZ-UHFFFAOYSA-N
XLogP2.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
1-(2-fluorophenyl)-N-(2-methylpiperidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 120573418
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561897
1-(2-fluorophenyl)-5-methyl-N-phenyltriazole-4-carboxamide
CID 2137590
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119249216) is 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is RMXFIJUVKNQNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O3/c1-14(2,13(25)26)7-20-12(24)10-11(15(17,18)19)23(22-21-10)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 374.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).