5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C31H28ClFN4O4 — CID 171829304

About 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 171829304) has the molecular formula C31H28ClFN4O4 and a molecular weight of 575.04 g/mol. Its IUPAC name is 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 171829304
• Molecular Formula: C31H28ClFN4O4
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.18
• IUPAC Name: 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(NC4CC(Cl)CN(C(c5ccccc5)c5ccccc5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H28ClFN4O4/c32-20-13-21(17-36(16-20)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19)34-25-15-23-22(14-24(25)33)30(40)37(31(23)41)26-11-12-27(38)35-29(26)39/h1-10,14-15,20-21,26,28,34H,11-13,16-17H2,(H,35,38,39)
• InChIKey: AUNOHBNLYKJEDV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 171829304) is 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(NC4CC(Cl)CN(C(c5ccccc5)c5ccccc5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is AUNOHBNLYKJEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O4/c32-20-13-21(17-36(16-20)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19)34-25-15-23-22(14-24(25)33)30(40)37(31(23)41)26-11-12-27(38)35-29(26)39/h1-10,14-15,20-21,26,28,34H,11-13,16-17H2,(H,35,38,39).

What are the key properties of 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 575.04 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 171829304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).