2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C28H24F2N4O5 — CID 118647063

About 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 118647063) has the molecular formula C28H24F2N4O5 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 118647063
• Molecular Formula: C28H24F2N4O5
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(=O)n(Cc5ccccc5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H24F2N4O5/c29-28(30,20-7-11-24(36)33(16-20)14-17-4-2-1-3-5-17)27(39)31-13-18-6-8-21-19(12-18)15-34(26(21)38)22-9-10-23(35)32-25(22)37/h1-8,11-12,16,22H,9-10,13-15H2,(H,31,39)(H,32,35,37)
• InChIKey: PLAOBWJLOZVURK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	2.07
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 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 118647063) is 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(=O)n(Cc5ccccc5)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is PLAOBWJLOZVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5/c29-28(30,20-7-11-24(36)33(16-20)14-17-4-2-1-3-5-17)27(39)31-13-18-6-8-21-19(12-18)15-34(26(21)38)22-9-10-23(35)32-25(22)37/h1-8,11-12,16,22H,9-10,13-15H2,(H,31,39)(H,32,35,37).

What are the key properties of 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 534.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-6-oxo-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 118647063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).