2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid

C27H22F5N3O5 — CID 68589934

About 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 68589934) has the molecular formula C27H22F5N3O5 and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 68589934
• Molecular Formula: C27H22F5N3O5
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(OC(c2ccc(C(F)(F)F)cc2)c2n[nH]c(=O)n2-c2c(F)cccc2F)ccc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C27H22F5N3O5/c1-14-13-17(11-12-20(14)40-26(2,3)24(36)37)39-22(15-7-9-16(10-8-15)27(30,31)32)23-33-34-25(38)35(23)21-18(28)5-4-6-19(21)29/h4-13,22H,1-3H3,(H,34,38)(H,36,37)
• InChIKey: SWQZJCKJGBFPNJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 68589934) is 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(OC(c2ccc(C(F)(F)F)cc2)c2n[nH]c(=O)n2-c2c(F)cccc2F)ccc1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?

The InChIKey is SWQZJCKJGBFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O5/c1-14-13-17(11-12-20(14)40-26(2,3)24(36)37)39-22(15-7-9-16(10-8-15)27(30,31)32)23-33-34-25(38)35(23)21-18(28)5-4-6-19(21)29/h4-13,22H,1-3H3,(H,34,38)(H,36,37).

What are the key properties of 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid?

2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 563.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).