2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid

C23H30F3N3O6 — CID 68820734

About 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid

2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid (PubChem CID 68820734) has the molecular formula C23H30F3N3O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
• PubChem CID: 68820734
• Molecular Formula: C23H30F3N3O6
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
• SMILES: CCCC(C)(Oc1cccc(CCCOc2nn(C)c(=O)n(CCCC(F)(F)F)c2=O)c1)C(=O)O
• InChI: InChI=1S/C23H30F3N3O6/c1-4-11-22(2,20(31)32)35-17-10-5-8-16(15-17)9-6-14-34-18-19(30)29(21(33)28(3)27-18)13-7-12-23(24,25)26/h5,8,10,15H,4,6-7,9,11-14H2,1-3H3,(H,31,32)
• InChIKey: UBDYVUSVNSEZLP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 112.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid?

The IUPAC name of 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid (CID 68820734) is 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid?

The canonical SMILES for 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid is CCCC(C)(Oc1cccc(CCCOc2nn(C)c(=O)n(CCCC(F)(F)F)c2=O)c1)C(=O)O.

What is the InChIKey of 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid?

The InChIKey is UBDYVUSVNSEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O6/c1-4-11-22(2,20(31)32)35-17-10-5-8-16(15-17)9-6-14-34-18-19(30)29(21(33)28(3)27-18)13-7-12-23(24,25)26/h5,8,10,15H,4,6-7,9,11-14H2,1-3H3,(H,31,32).

What are the key properties of 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid?

2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid has a molecular weight of 501.50 g/mol, XLogP of 3.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid is sourced from PubChem (CID 68820734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).