2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

C35H31F4N3O4 — CID 155543520

About 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (PubChem CID 155543520) has the molecular formula C35H31F4N3O4 and a molecular weight of 633.64 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• PubChem CID: 155543520
• Molecular Formula: C35H31F4N3O4
• Molecular Weight: 633.64 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• SMILES: CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
• InChI: InChI=1S/C35H31F4N3O4/c1-2-46-31-19-16-26(20-27(31)21-33(43)44)25-14-10-23(11-15-25)6-5-9-32-40-41(22-24-12-17-28(18-13-24)35(37,38)39)34(45)42(32)30-8-4-3-7-29(30)36/h3-4,7-8,10-20H,2,5-6,9,21-22H2,1H3,(H,43,44)
• InChIKey: UZYVNBWYNJQWBR-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (CID 155543520) is 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O.

What is the InChIKey of 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The InChIKey is UZYVNBWYNJQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N3O4/c1-2-46-31-19-16-26(20-27(31)21-33(43)44)25-14-10-23(11-15-25)6-5-9-32-40-41(22-24-12-17-28(18-13-24)35(37,38)39)34(45)42(32)30-8-4-3-7-29(30)36/h3-4,7-8,10-20H,2,5-6,9,21-22H2,1H3,(H,43,44).

What are the key properties of 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid has a molecular weight of 633.64 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 155543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).