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

C24H33F3N4O5 — CID 68810710

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

2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid (PubChem CID 68810710) has the molecular formula C24H33F3N4O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
• PubChem CID: 68810710
• Molecular Formula: C24H33F3N4O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
• SMILES: CCCC(C)(Oc1cccc(CCCCNc2nn(CCCC(F)(F)F)c(=O)n(C)c2=O)c1)C(=O)O
• InChI: InChI=1S/C24H33F3N4O5/c1-4-12-23(2,21(33)34)36-18-11-7-10-17(16-18)9-5-6-14-28-19-20(32)30(3)22(35)31(29-19)15-8-13-24(25,26)27/h7,10-11,16H,4-6,8-9,12-15H2,1-3H3,(H,28,29)(H,33,34)
• InChIKey: DZXJWWAUWRQIJA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid?

The IUPAC name of 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid (CID 68810710) is 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid.

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

The canonical SMILES for 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid is CCCC(C)(Oc1cccc(CCCCNc2nn(CCCC(F)(F)F)c(=O)n(C)c2=O)c1)C(=O)O.

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

The InChIKey is DZXJWWAUWRQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O5/c1-4-12-23(2,21(33)34)36-18-11-7-10-17(16-18)9-5-6-14-28-19-20(32)30(3)22(35)31(29-19)15-8-13-24(25,26)27/h7,10-11,16H,4-6,8-9,12-15H2,1-3H3,(H,28,29)(H,33,34).

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

2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid has a molecular weight of 514.55 g/mol, XLogP of 3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid is sourced from PubChem (CID 68810710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).