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

C24H32F3N3O6 — CID 68810394

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

2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid (PubChem CID 68810394) has the molecular formula C24H32F3N3O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid
• PubChem CID: 68810394
• Molecular Formula: C24H32F3N3O6
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid
• SMILES: CCCC(C)(Oc1ccc(CCCCOc2nn(CCCC(F)(F)F)c(=O)n(C)c2=O)cc1)C(=O)O
• InChI: InChI=1S/C24H32F3N3O6/c1-4-13-23(2,21(32)33)36-18-11-9-17(10-12-18)8-5-6-16-35-19-20(31)29(3)22(34)30(28-19)15-7-14-24(25,26)27/h9-12H,4-8,13-16H2,1-3H3,(H,32,33)
• InChIKey: XTIUMMRXPHVAFL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 112.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.71
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-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid?

The IUPAC name of 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid (CID 68810394) is 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid is CCCC(C)(Oc1ccc(CCCCOc2nn(CCCC(F)(F)F)c(=O)n(C)c2=O)cc1)C(=O)O.

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

The InChIKey is XTIUMMRXPHVAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O6/c1-4-13-23(2,21(32)33)36-18-11-9-17(10-12-18)8-5-6-16-35-19-20(31)29(3)22(34)30(28-19)15-7-14-24(25,26)27/h9-12H,4-8,13-16H2,1-3H3,(H,32,33).

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

2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid has a molecular weight of 515.53 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid is sourced from PubChem (CID 68810394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).