2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C23H26F3N5O6 — CID 166682059

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 166682059) has the molecular formula C23H26F3N5O6 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 166682059
• Molecular Formula: C23H26F3N5O6
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(N4CC(CN5CCNCC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H25N5O4.C2HF3O2/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-14(9-16(15)21(26)30)25-11-13(12-25)10-24-7-5-22-6-8-24;3-2(4,5)1(6)7/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,27,28);(H,6,7)
• InChIKey: VUYVCDAFGRPJQR-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 166682059) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(N4CC(CN5CCNCC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The InChIKey is VUYVCDAFGRPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4.C2HF3O2/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-14(9-16(15)21(26)30)25-11-13(12-25)10-24-7-5-22-6-8-24;3-2(4,5)1(6)7/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,27,28);(H,6,7).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 525.48 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166682059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).