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

C28H41F3N4O5 — CID 11853594

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

2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11853594) has the molecular formula C28H41F3N4O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 11853594
• Molecular Formula: C28H41F3N4O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.30
• IUPAC Name: 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCCCCn1nc(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)c(=O)n(CCCC(F)(F)F)c1=O
• InChI: InChI=1S/C28H41F3N4O5/c1-4-5-6-7-10-19-35-26(39)34(18-12-16-28(29,30)31)24(36)23(33-35)32-17-9-8-13-21-14-11-15-22(20-21)40-27(2,3)25(37)38/h11,14-15,20H,4-10,12-13,16-19H2,1-3H3,(H,32,33)(H,37,38)
• InChIKey: JODYTKSGBYJQGB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	5.39
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-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid (CID 11853594) is 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid is CCCCCCCn1nc(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)c(=O)n(CCCC(F)(F)F)c1=O.

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

The InChIKey is JODYTKSGBYJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N4O5/c1-4-5-6-7-10-19-35-26(39)34(18-12-16-28(29,30)31)24(36)23(33-35)32-17-9-8-13-21-14-11-15-22(20-21)40-27(2,3)25(37)38/h11,14-15,20H,4-10,12-13,16-19H2,1-3H3,(H,32,33)(H,37,38).

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

2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 570.65 g/mol, XLogP of 5.39, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11853594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).