2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

C27H27F3N4O5 — CID 146195269

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 146195269) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 146195269
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(O)(C(F)(F)F)CC5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27F3N4O5/c28-27(29,30)26(39)10-12-33(13-11-26)15-17-6-4-16(5-7-17)14-31-19-3-1-2-18-22(19)25(38)34(24(18)37)20-8-9-21(35)32-23(20)36/h1-7,20,31,39H,8-15H2,(H,32,35,36)
• InChIKey: XNBUDXCAANQPSM-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (CID 146195269) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(O)(C(F)(F)F)CC5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is XNBUDXCAANQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c28-27(29,30)26(39)10-12-33(13-11-26)15-17-6-4-16(5-7-17)14-31-19-3-1-2-18-22(19)25(38)34(24(18)37)20-8-9-21(35)32-23(20)36/h1-7,20,31,39H,8-15H2,(H,32,35,36).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 544.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 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-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 146195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).