2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C24H25F3N6O4 — CID 139535567

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 139535567) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 139535567
• Molecular Formula: C24H25F3N6O4
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C24H25F3N6O4/c25-24(26,27)13-31-8-6-15(7-9-31)32-12-14(11-29-32)10-28-17-3-1-2-16-20(17)23(37)33(22(16)36)18-4-5-19(34)30-21(18)35/h1-3,11-12,15,18,28H,4-10,13H2,(H,30,34,35)
• InChIKey: DKKUDQPTDVTNHC-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
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)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 139535567) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The InChIKey is DKKUDQPTDVTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c25-24(26,27)13-31-8-6-15(7-9-31)32-12-14(11-29-32)10-28-17-3-1-2-16-20(17)23(37)33(22(16)36)18-4-5-19(34)30-21(18)35/h1-3,11-12,15,18,28H,4-10,13H2,(H,30,34,35).

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

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 518.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 139535567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).