2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C23H17ClF5N3O5 — CID 118647031

About 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 118647031) has the molecular formula C23H17ClF5N3O5 and a molecular weight of 545.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 118647031
• Molecular Formula: C23H17ClF5N3O5
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.08
• IUPAC Name: 2-[4-chloro-2-(trifluoromethoxy)phenyl]-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(Cl)cc4OC(F)(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H17ClF5N3O5/c24-13-2-4-15(17(8-13)37-23(27,28)29)22(25,26)21(36)30-9-11-1-3-14-12(7-11)10-32(20(14)35)16-5-6-18(33)31-19(16)34/h1-4,7-8,16H,5-6,9-10H2,(H,30,36)(H,31,33,34)
• InChIKey: JTODFZWZPZGMBU-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 118647031) is 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

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

The canonical SMILES for 2-[4-chloro-2-(trifluoromethoxy)phenyl]-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(Cl)cc4OC(F)(F)F)ccc3C2=O)C(=O)N1.

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

The InChIKey is JTODFZWZPZGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N3O5/c24-13-2-4-15(17(8-13)37-23(27,28)29)22(25,26)21(36)30-9-11-1-3-14-12(7-11)10-32(20(14)35)16-5-6-18(33)31-19(16)34/h1-4,7-8,16H,5-6,9-10H2,(H,30,36)(H,31,33,34).

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

2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 545.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 118647031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).