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

C28H25F2N5O4 — CID 170314254

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

2-(1-benzyl-6-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 170314254) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-(1-benzyl-6-imino-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-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 170314254
• Molecular Formula: C28H25F2N5O4
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-(1-benzyl-6-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: [H]/N=c1\ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1Cc1ccccc1
• InChI: InChI=1S/C28H25F2N5O4/c29-28(30,20-7-10-23(31)34(16-20)14-17-4-2-1-3-5-17)27(39)32-13-18-6-8-21-19(12-18)15-35(26(21)38)22-9-11-24(36)33-25(22)37/h1-8,10,12,16,22,31H,9,11,13-15H2,(H,32,39)(H,33,36,37)/b31-23+
• InChIKey: MZBOLGWVYBZLCW-UQRQXUALSA-N
• XLogP: 2.19
• TPSA: 124.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
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-imino-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-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 170314254) is 2-(1-benzyl-6-imino-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-imino-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-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is [H]/N=c1\ccc(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1Cc1ccccc1.

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

The InChIKey is MZBOLGWVYBZLCW-UQRQXUALSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c29-28(30,20-7-10-23(31)34(16-20)14-17-4-2-1-3-5-17)27(39)32-13-18-6-8-21-19(12-18)15-35(26(21)38)22-9-11-24(36)33-25(22)37/h1-8,10,12,16,22,31H,9,11,13-15H2,(H,32,39)(H,33,36,37)/b31-23+.

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

2-(1-benzyl-6-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 533.54 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-6-imino-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 170314254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).