2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

C27H25F3N6O5 — CID 67334112

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 67334112) has the molecular formula C27H25F3N6O5 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• PubChem CID: 67334112
• Molecular Formula: C27H25F3N6O5
• Molecular Weight: 570.53 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN6NC(C(F)(F)F)=NC6C5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H25F3N6O5/c28-27(29,30)26-31-20-13-34(10-11-35(20)33-26)12-15-4-6-16(7-5-15)14-41-19-3-1-2-17-22(19)25(40)36(24(17)39)18-8-9-21(37)32-23(18)38/h1-7,18,20H,8-14H2,(H,31,33)(H,32,37,38)
• InChIKey: JMICELSMCVNLON-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 67334112) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN6NC(C(F)(F)F)=NC6C5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The InChIKey is JMICELSMCVNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O5/c28-27(29,30)26-31-20-13-34(10-11-35(20)33-26)12-15-4-6-16(7-5-15)14-41-19-3-1-2-17-22(19)25(40)36(24(17)39)18-8-9-21(37)32-23(18)38/h1-7,18,20H,8-14H2,(H,31,33)(H,32,37,38).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 570.53 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 67334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).