2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid

C31H31F4N3O4 — CID 59015822

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

2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 59015822) has the molecular formula C31H31F4N3O4 and a molecular weight of 585.60 g/mol. Its IUPAC name is 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 59015822
• Molecular Formula: C31H31F4N3O4
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(CCCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C31H31F4N3O4/c1-20-19-21(11-16-26(20)42-30(2,3)28(39)40)7-6-10-27-36-38(24-14-12-23(13-15-24)31(33,34)35)29(41)37(27)18-17-22-8-4-5-9-25(22)32/h4-5,8-9,11-16,19H,6-7,10,17-18H2,1-3H3,(H,39,40)
• InChIKey: WYKOEHZFDPUFBV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 59015822) is 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CCCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1OC(C)(C)C(=O)O.

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

The InChIKey is WYKOEHZFDPUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O4/c1-20-19-21(11-16-26(20)42-30(2,3)28(39)40)7-6-10-27-36-38(24-14-12-23(13-15-24)31(33,34)35)29(41)37(27)18-17-22-8-4-5-9-25(22)32/h4-5,8-9,11-16,19H,6-7,10,17-18H2,1-3H3,(H,39,40).

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

2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 585.60 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).