2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione

C32H27F3N4O6 — CID 175656764

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175656764) has the molecular formula C32H27F3N4O6 and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175656764
• Molecular Formula: C32H27F3N4O6
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCN(C(=O)c6ccccc6OC(F)(F)F)CC5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H27F3N4O6/c33-32(34,35)45-25-7-2-1-4-22(25)29(42)38-16-14-37(15-17-38)18-19-8-10-20(11-9-19)21-5-3-6-23-27(21)31(44)39(30(23)43)24-12-13-26(40)36-28(24)41/h1-11,24H,12-18H2,(H,36,40,41)
• InChIKey: MHGIAQYJQXGRSN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 175656764) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(-c4ccc(CN5CCN(C(=O)c6ccccc6OC(F)(F)F)CC5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The InChIKey is MHGIAQYJQXGRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O6/c33-32(34,35)45-25-7-2-1-4-22(25)29(42)38-16-14-37(15-17-38)18-19-8-10-20(11-9-19)21-5-3-6-23-27(21)31(44)39(30(23)43)24-12-13-26(40)36-28(24)41/h1-11,24H,12-18H2,(H,36,40,41).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 620.58 g/mol, XLogP of 3.61, 6 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-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175656764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).