N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide

C28H22F3N3O4 — CID 118646938

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide (PubChem CID 118646938) has the molecular formula C28H22F3N3O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
• PubChem CID: 118646938
• Molecular Formula: C28H22F3N3O4
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
• SMILES: O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(-c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H22F3N3O4/c29-21-8-4-18(5-9-21)17-2-6-20(7-3-17)28(30,31)27(38)32-14-16-1-10-22-19(13-16)15-34(26(22)37)23-11-12-24(35)33-25(23)36/h1-10,13,23H,11-12,14-15H2,(H,32,38)(H,33,35,36)
• InChIKey: UGVHSQJMBSIJLL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide?

The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide (CID 118646938) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide.

What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide?

The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide is O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(-c5ccc(F)cc5)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide?

The InChIKey is UGVHSQJMBSIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O4/c29-21-8-4-18(5-9-21)17-2-6-20(7-3-17)28(30,31)27(38)32-14-16-1-10-22-19(13-16)15-34(26(22)37)23-11-12-24(35)33-25(23)36/h1-10,13,23H,11-12,14-15H2,(H,32,38)(H,33,35,36).

What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide?

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide has a molecular weight of 521.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide is sourced from PubChem (CID 118646938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).