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

C24H30F6N4O5 — CID 87584537

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

2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 87584537) has the molecular formula C24H30F6N4O5 and a molecular weight of 568.52 g/mol. Its IUPAC name is 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 87584537
• Molecular Formula: C24H30F6N4O5
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1cccc(CCCNc2nn(CCCC(F)(F)F)c(=O)n(CCCC(F)(F)F)c2=O)c1)C(=O)O
• InChI: InChI=1S/C24H30F6N4O5/c1-22(2,20(36)37)39-17-9-3-7-16(15-17)8-4-12-31-18-19(35)33(13-5-10-23(25,26)27)21(38)34(32-18)14-6-11-24(28,29)30/h3,7,9,15H,4-6,8,10-14H2,1-2H3,(H,31,32)(H,36,37)
• InChIKey: WNCXPSVFIAQKNT-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	4.38
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-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid (CID 87584537) is 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(CCCNc2nn(CCCC(F)(F)F)c(=O)n(CCCC(F)(F)F)c2=O)c1)C(=O)O.

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

The InChIKey is WNCXPSVFIAQKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N4O5/c1-22(2,20(36)37)39-17-9-3-7-16(15-17)8-4-12-31-18-19(35)33(13-5-10-23(25,26)27)21(38)34(32-18)14-6-11-24(28,29)30/h3,7,9,15H,4-6,8,10-14H2,1-2H3,(H,31,32)(H,36,37).

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

2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 568.52 g/mol, XLogP of 4.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).