2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

C28H34F3N3O4 — CID 59015978

About 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (PubChem CID 59015978) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
• PubChem CID: 59015978
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
• SMILES: CCCCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C28H34F3N3O4/c1-4-5-6-17-33-24(12-8-9-20-13-15-23(16-14-20)38-27(2,3)25(35)36)32-34(26(33)37)19-21-10-7-11-22(18-21)28(29,30)31/h7,10-11,13-16,18H,4-6,8-9,12,17,19H2,1-3H3,(H,35,36)
• InChIKey: MHKTUCAZYBQGGT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid (CID 59015978) is 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is CCCCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(C(F)(F)F)c2)c1=O.

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

The InChIKey is MHKTUCAZYBQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-4-5-6-17-33-24(12-8-9-20-13-15-23(16-14-20)38-27(2,3)25(35)36)32-34(26(33)37)19-21-10-7-11-22(18-21)28(29,30)31/h7,10-11,13-16,18H,4-6,8-9,12,17,19H2,1-3H3,(H,35,36).

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

2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 59015978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).