3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29F2N3O4 — CID 147491286

About 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 147491286) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 147491286
• Molecular Formula: C28H29F2N3O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4cccc(N5CCCCC5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H29F2N3O4/c29-28(30,20-5-4-6-21(16-20)32-13-2-1-3-14-32)24(34)11-8-18-7-9-22-19(15-18)17-33(27(22)37)23-10-12-25(35)31-26(23)36/h4-7,9,15-16,23H,1-3,8,10-14,17H2,(H,31,35,36)
• InChIKey: FFOOTWQKXDNPFE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 147491286) is 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4cccc(N5CCCCC5)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FFOOTWQKXDNPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c29-28(30,20-5-4-6-21(16-20)32-13-2-1-3-14-32)24(34)11-8-18-7-9-22-19(15-18)17-33(27(22)37)23-10-12-25(35)31-26(23)36/h4-7,9,15-16,23H,1-3,8,10-14,17H2,(H,31,35,36).

What are the key properties of 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4,4-difluoro-3-oxo-4-(3-piperidin-1-ylphenyl)butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 147491286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).