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

C34H29F4N3O4 — CID 91663316

About 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (PubChem CID 91663316) has the molecular formula C34H29F4N3O4 and a molecular weight of 619.62 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• PubChem CID: 91663316
• Molecular Formula: C34H29F4N3O4
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
• SMILES: CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
• InChI: InChI=1S/C34H29F4N3O4/c1-2-45-30-19-14-24(20-25(30)21-32(42)43)23-12-10-22(11-13-23)6-5-9-31-39-41(27-17-15-26(16-18-27)34(36,37)38)33(44)40(31)29-8-4-3-7-28(29)35/h3-4,7-8,10-20H,2,5-6,9,21H2,1H3,(H,42,43)
• InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	7.05
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]-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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid (CID 91663316) is 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-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]-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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid?

The InChIKey is YIUSVSPYCXFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N3O4/c1-2-45-30-19-14-24(20-25(30)21-32(42)43)23-12-10-22(11-13-23)6-5-9-31-39-41(27-17-15-26(16-18-27)34(36,37)38)33(44)40(31)29-8-4-3-7-28(29)35/h3-4,7-8,10-20H,2,5-6,9,21H2,1H3,(H,42,43).

What are the key properties of 2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid has a molecular weight of 619.62 g/mol, XLogP of 7.05, 11 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]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 91663316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).