4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid

C16H17F3N4O3 — CID 119357117

IUPAC4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C16H17F3N4O3/c1-15(2,7-6-13(24)25)20-14(26)12-9-23(22-21-12)11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyCCTRXVAQJLBTFP-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.66
Rot. Bonds6

About 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid

4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119357117) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
PubChem CID119357117
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C16H17F3N4O3/c1-15(2,7-6-13(24)25)20-14(26)12-9-23(22-21-12)11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyCCTRXVAQJLBTFP-UHFFFAOYSA-N
XLogP2.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119500898
4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 120519463
(E)-2-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]hex-4-enoic acid
CID 120692776
N-[ethyl(phenyl)sulfamoyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 155950022
N-[1-(aminomethyl)cyclopentyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119565658
N-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 155958354
4-methyl-4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 119357520
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119653449
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 120890672
N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119589694
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204645

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid (CID 119357117) is 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is CCTRXVAQJLBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-15(2,7-6-13(24)25)20-14(26)12-9-23(22-21-12)11-5-3-4-10(8-11)16(17,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid?
4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 370.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).