2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione

C33H35F3N4O5 — CID 175655329

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175655329) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175655329
• Molecular Formula: C33H35F3N4O5
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCC6(CC5)CCN(C(=O)CCC(F)(F)F)CC6)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C33H35F3N4O5/c34-33(35,36)11-10-27(42)39-18-14-32(15-19-39)12-16-38(17-13-32)20-21-4-6-22(7-5-21)23-2-1-3-24-28(23)31(45)40(30(24)44)25-8-9-26(41)37-29(25)43/h1-7,25H,8-20H2,(H,37,41,43)
• InChIKey: RMMWUUVSOHYIJJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione (CID 175655329) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCC6(CC5)CCN(C(=O)CCC(F)(F)F)CC6)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The InChIKey is RMMWUUVSOHYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5/c34-33(35,36)11-10-27(42)39-18-14-32(15-19-39)12-16-38(17-13-32)20-21-4-6-22(7-5-21)23-2-1-3-24-28(23)31(45)40(30(24)44)25-8-9-26(41)37-29(25)43/h1-7,25H,8-20H2,(H,37,41,43).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 624.66 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[3-(4,4,4-trifluorobutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175655329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).