5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H28F2N4O4 — CID 171828953

About 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171828953) has the molecular formula C31H28F2N4O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171828953
• Molecular Formula: C31H28F2N4O4
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CCN(C(c5cccc(F)c5)c5cccc(F)c5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H28F2N4O4/c32-22-5-1-3-20(16-22)28(21-4-2-6-23(33)17-21)36-13-11-35(12-14-36)18-19-7-8-24-25(15-19)31(41)37(30(24)40)26-9-10-27(38)34-29(26)39/h1-8,15-17,26,28H,9-14,18H2,(H,34,38,39)
• InChIKey: FMKQSTZSJBBUCJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171828953) is 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCN(C(c5cccc(F)c5)c5cccc(F)c5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FMKQSTZSJBBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4/c32-22-5-1-3-20(16-22)28(21-4-2-6-23(33)17-21)36-13-11-35(12-14-36)18-19-7-8-24-25(15-19)31(41)37(30(24)40)26-9-10-27(38)34-29(26)39/h1-8,15-17,26,28H,9-14,18H2,(H,34,38,39).

What are the key properties of 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 558.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171828953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).