2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

C23H20ClF2N3O4 — CID 166818458

About 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide

2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 166818458) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 166818458
• Molecular Formula: C23H20ClF2N3O4
• Molecular Weight: 475.88 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: O=C1CCC[C@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H20ClF2N3O4/c24-16-7-5-15(6-8-16)23(25,26)22(33)27-11-13-4-9-17-14(10-13)12-29(21(17)32)18-2-1-3-19(30)28-20(18)31/h4-10,18H,1-3,11-12H2,(H,27,33)(H,28,30,31)/t18-/m0/s1
• InChIKey: YGDPQLHCRUQUGM-SFHVURJKSA-N
• XLogP: 2.90
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.88
LogP ≤ 5	2.90
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-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide (CID 166818458) is 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is O=C1CCC[C@H](N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is YGDPQLHCRUQUGM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c24-16-7-5-15(6-8-16)23(25,26)22(33)27-11-13-4-9-17-14(10-13)12-29(21(17)32)18-2-1-3-19(30)28-20(18)31/h4-10,18H,1-3,11-12H2,(H,27,33)(H,28,30,31)/t18-/m0/s1.

What are the key properties of 2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide?

2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 475.88 g/mol, XLogP of 2.90, 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-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 166818458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).