2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione

C25H29F3N4O6 — CID 175654650

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione (PubChem CID 175654650) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione
• PubChem CID: 175654650
• Molecular Formula: C25H29F3N4O6
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCCCN4CCCN(C(=O)CCC(F)(F)F)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C25H29F3N4O6/c26-25(27,28)9-8-20(34)31-12-2-10-30(13-14-31)11-3-15-38-18-5-1-4-16-21(18)24(37)32(23(16)36)17-6-7-19(33)29-22(17)35/h1,4-5,17H,2-3,6-15H2,(H,29,33,35)
• InChIKey: RAEXFQQXDFUVJV-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione (CID 175654650) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCCCN4CCCN(C(=O)CCC(F)(F)F)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione?

The InChIKey is RAEXFQQXDFUVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O6/c26-25(27,28)9-8-20(34)31-12-2-10-30(13-14-31)11-3-15-38-18-5-1-4-16-21(18)24(37)32(23(16)36)17-6-7-19(33)29-22(17)35/h1,4-5,17H,2-3,6-15H2,(H,29,33,35).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione has a molecular weight of 538.52 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-1-yl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 175654650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).