5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C36H37F2N5O4 — CID 177163418

About 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177163418) has the molecular formula C36H37F2N5O4 and a molecular weight of 641.72 g/mol. Its IUPAC name is 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177163418
• Molecular Formula: C36H37F2N5O4
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.28
• IUPAC Name: 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CCC(N5CCN(C(c6ccccc6)c6ccccc6)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H37F2N5O4/c37-36(38)23-40(22-24-11-12-27-28(21-24)35(47)43(34(27)46)29-13-14-31(44)39-33(29)45)16-15-30(36)41-17-19-42(20-18-41)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,21,29-30,32H,13-20,22-23H2,(H,39,44,45)
• InChIKey: RSRRUQIQHSKCEH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177163418) is 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCC(N5CCN(C(c6ccccc6)c6ccccc6)CC5)C(F)(F)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is RSRRUQIQHSKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O4/c37-36(38)23-40(22-24-11-12-27-28(21-24)35(47)43(34(27)46)29-13-14-31(44)39-33(29)45)16-15-30(36)41-17-19-42(20-18-41)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,21,29-30,32H,13-20,22-23H2,(H,39,44,45).

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

5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 641.72 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-benzhydrylpiperazin-1-yl)-3,3-difluoropiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177163418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).