2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C22H18ClF2N3O4 — CID 156629164

About 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 156629164) has the molecular formula C22H18ClF2N3O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 156629164
• Molecular Formula: C22H18ClF2N3O4
• Molecular Weight: 464.87 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: [2H]c1cc2c(c([2H])c1CN([2H])C(=O)C(F)(F)c1ccc(Cl)cc1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/i1D,9D/hD
• InChIKey: PWBHUSLMHZLGRN-OBEQJOIDSA-N
• XLogP: 2.51
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.87
LogP ≤ 5	2.51
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 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 156629164) is 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is [2H]c1cc2c(c([2H])c1CN([2H])C(=O)C(F)(F)c1ccc(Cl)cc1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is PWBHUSLMHZLGRN-OBEQJOIDSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/i1D,9D/hD.

What are the key properties of 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 464.87 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-deuterio-N-[[4,6-dideuterio-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 156629164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).