3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine

C27H32F2N4O4 — CID 168961790

About 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine

3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine (PubChem CID 168961790) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine.

Molecular Properties

• Compound Name: 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine
• PubChem CID: 168961790
• Molecular Formula: C27H32F2N4O4
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine
• SMILES: NCC(F)F.O=C1CCC(N2Cc3cc(OC4CCCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H27N3O4.C2H5F2N/c29-23-11-10-22(24(30)26-23)28-15-18-13-19(8-9-21(18)25(28)31)32-20-7-4-12-27(16-20)14-17-5-2-1-3-6-17;3-2(4)1-5/h1-3,5-6,8-9,13,20,22H,4,7,10-12,14-16H2,(H,26,29,30);2H,1,5H2
• InChIKey: IMFHLECCWDWXDI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
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 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine?

The IUPAC name of 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine (CID 168961790) is 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine.

What is the SMILES notation for 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine?

The canonical SMILES for 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine is NCC(F)F.O=C1CCC(N2Cc3cc(OC4CCCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine?

The InChIKey is IMFHLECCWDWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4.C2H5F2N/c29-23-11-10-22(24(30)26-23)28-15-18-13-19(8-9-21(18)25(28)31)32-20-7-4-12-27(16-20)14-17-5-2-1-3-6-17;3-2(4)1-5/h1-3,5-6,8-9,13,20,22H,4,7,10-12,14-16H2,(H,26,29,30);2H,1,5H2.

What are the key properties of 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine?

3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine has a molecular weight of 514.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1-benzylpiperidin-3-yl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2-difluoroethanamine is sourced from PubChem (CID 168961790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).