(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate

C24H26F3N3O11 — CID 156811854

About (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate

(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate (PubChem CID 156811854) has the molecular formula C24H26F3N3O11 and a molecular weight of 589.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate
• PubChem CID: 156811854
• Molecular Formula: C24H26F3N3O11
• Molecular Weight: 589.48 g/mol
• Exact Mass: 589.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCC(=O)OOC(=O)C(F)(F)F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C24H26F3N3O11/c25-24(26,27)23(36)41-40-19(32)5-7-37-9-11-39-12-10-38-8-6-28-14-1-2-15-16(13-14)22(35)30(21(15)34)17-3-4-18(31)29-20(17)33/h1-2,13,17,28H,3-12H2,(H,29,31,33)
• InChIKey: YEESLMXKHVDFJT-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate (CID 156811854) is (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCC(=O)OOC(=O)C(F)(F)F)cc3C2=O)C(=O)N1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate?

The InChIKey is YEESLMXKHVDFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O11/c25-24(26,27)23(36)41-40-19(32)5-7-37-9-11-39-12-10-38-8-6-28-14-1-2-15-16(13-14)22(35)30(21(15)34)17-3-4-18(31)29-20(17)33/h1-2,13,17,28H,3-12H2,(H,29,31,33).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate?

(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate has a molecular weight of 589.48 g/mol, XLogP of 0.50, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate is sourced from PubChem (CID 156811854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).