3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30F2N4O4 — CID 168961874

About 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961874) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961874
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCC(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H30F2N4O4/c28-24(29)13-30-21-10-11-32(14-17-4-2-1-3-5-17)16-23(21)37-19-6-7-20-18(12-19)15-33(27(20)36)22-8-9-25(34)31-26(22)35/h1-7,12,21-24,30H,8-11,13-16H2,(H,31,34,35)
• InChIKey: VYBQASDYQCGBER-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	2.32
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-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961874) is 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCC(F)F)ccc3C2=O)C(=O)N1.

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

The InChIKey is VYBQASDYQCGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c28-24(29)13-30-21-10-11-32(14-17-4-2-1-3-5-17)16-23(21)37-19-6-7-20-18(12-19)15-33(27(20)36)22-8-9-25(34)31-26(22)35/h1-7,12,21-24,30H,8-11,13-16H2,(H,31,34,35).

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

3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 512.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-benzyl-4-(2,2-difluoroethylamino)piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).