3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

C15H14F4N4O3 — CID 119227868

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

About 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119227868) 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]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119227868
Molecular FormulaC15H14F4N4O3
Molecular Weight374.29 g/mol
Exact Mass374.10
IUPAC Name3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H14F4N4O3/c1-8(14(25)26)7-22(2)13(24)11-12(15(17,18)19)23(21-20-11)10-6-4-3-5-9(10)16/h3-6,8H,7H2,1-2H3,(H,25,26)
InChIKeyGEZYJKICJLZAAX-UHFFFAOYSA-N
XLogP2.22
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
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
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
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
3-[1H-indazole-3-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 55008009
3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111388
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119227868) is 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is GEZYJKICJLZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O3/c1-8(14(25)26)7-22(2)13(24)11-12(15(17,18)19)23(21-20-11)10-6-4-3-5-9(10)16/h3-6,8H,7H2,1-2H3,(H,25,26).
What are the key properties of 3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 374.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 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]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).