2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C22H23F4N3O7 — CID 167784118

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 167784118) has the molecular formula C22H23F4N3O7 and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 167784118
• Molecular Formula: C22H23F4N3O7
• Molecular Weight: 517.43 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(F)c(NCC4CCCC(O)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22FN3O5.C2HF3O2/c21-13-5-4-12-16(17(13)22-9-10-2-1-3-11(25)8-10)20(29)24(19(12)28)14-6-7-15(26)23-18(14)27;3-2(4,5)1(6)7/h4-5,10-11,14,22,25H,1-3,6-9H2,(H,23,26,27);(H,6,7)
• InChIKey: SEXULESUIBMNKX-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
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)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 167784118) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(F)c(NCC4CCCC(O)C4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

The InChIKey is SEXULESUIBMNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5.C2HF3O2/c21-13-5-4-12-16(17(13)22-9-10-2-1-3-11(25)8-10)20(29)24(19(12)28)14-6-7-15(26)23-18(14)27;3-2(4,5)1(6)7/h4-5,10-11,14,22,25H,1-3,6-9H2,(H,23,26,27);(H,6,7).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 517.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[(3-hydroxycyclohexyl)methylamino]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167784118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).