2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid

C26H21F4N3O5 — CID 68588383

About 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid

2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 68588383) has the molecular formula C26H21F4N3O5 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 68588383
• Molecular Formula: C26H21F4N3O5
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O
• InChI: InChI=1S/C26H21F4N3O5/c1-25(2,23(34)35)38-19-13-11-18(12-14-19)37-15-22-31-33(17-9-7-16(8-10-17)26(28,29)30)24(36)32(22)21-6-4-3-5-20(21)27/h3-14H,15H2,1-2H3,(H,34,35)
• InChIKey: IMRGJIBRAJGWKV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid (CID 68588383) is 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O.

What is the InChIKey of 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is IMRGJIBRAJGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O5/c1-25(2,23(34)35)38-19-13-11-18(12-14-19)37-15-22-31-33(17-9-7-16(8-10-17)26(28,29)30)24(36)32(22)21-6-4-3-5-20(21)27/h3-14H,15H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 531.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68588383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).