2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione

C28H36F3N3O7 — CID 134581691

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 134581691) has the molecular formula C28H36F3N3O7 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 134581691
• Molecular Formula: C28H36F3N3O7
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CC(OCCOCCCCCO)C(F)(F)F)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H36F3N3O7/c29-28(30,31)23(41-15-14-40-13-3-1-2-12-35)16-18-8-10-33(11-9-18)19-4-5-20-21(17-19)27(39)34(26(20)38)22-6-7-24(36)32-25(22)37/h4-5,17-18,22-23,35H,1-3,6-16H2,(H,32,36,37)
• InChIKey: VYFGWNGDUWFHNE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (CID 134581691) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CC(OCCOCCCCCO)C(F)(F)F)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is VYFGWNGDUWFHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O7/c29-28(30,31)23(41-15-14-40-13-3-1-2-12-35)16-18-8-10-33(11-9-18)19-4-5-20-21(17-19)27(39)34(26(20)38)22-6-7-24(36)32-25(22)37/h4-5,17-18,22-23,35H,1-3,6-16H2,(H,32,36,37).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 583.60 g/mol, XLogP of 2.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-(5-hydroxypentoxy)ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134581691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).