2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid

C16H15F3N4O4 — CID 120699011

IUPAC2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H15F3N4O4/c1-2-5-27-13-4-3-10(16(17,18)19)6-12(13)15(26)20-7-11-8-23(22-21-11)9-14(24)25/h2-4,6,8H,1,5,7,9H2,(H,20,26)(H,24,25)
InChIKeyGCSZWLKTVLIEEE-UHFFFAOYSA-N
MW384.31 g/mol
LogP1.88
Rot. Bonds8

About 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120699011) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120699011
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H15F3N4O4/c1-2-5-27-13-4-3-10(16(17,18)19)6-12(13)15(26)20-7-11-8-23(22-21-11)9-14(24)25/h2-4,6,8H,1,5,7,9H2,(H,20,26)(H,24,25)
InChIKeyGCSZWLKTVLIEEE-UHFFFAOYSA-N
XLogP1.88
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119236787
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119237973
2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698922
2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698577
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120944774
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120699011) is 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid is C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GCSZWLKTVLIEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-2-5-27-13-4-3-10(16(17,18)19)6-12(13)15(26)20-7-11-8-23(22-21-11)9-14(24)25/h2-4,6,8H,1,5,7,9H2,(H,20,26)(H,24,25).
What are the key properties of 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 384.31 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120699011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).