5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

C21H21F3IN3O5 — CID 11592297

About 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (PubChem CID 11592297) has the molecular formula C21H21F3IN3O5 and a molecular weight of 579.31 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• PubChem CID: 11592297
• Molecular Formula: C21H21F3IN3O5
• Molecular Weight: 579.31 g/mol
• Exact Mass: 579.05
• IUPAC Name: 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• SMILES: CC1(C)CON(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)C1=O
• InChI: InChI=1S/C21H21F3IN3O5/c1-21(2)10-33-28(20(21)31)9-11-7-13(19(30)27-32-6-5-29)18(17(24)16(11)23)26-15-4-3-12(25)8-14(15)22/h3-4,7-8,26,29H,5-6,9-10H2,1-2H3,(H,27,30)
• InChIKey: PNKLSORQFNHZSQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.31
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The IUPAC name of 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (CID 11592297) is 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is CC1(C)CON(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)C1=O.

What is the InChIKey of 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The InChIKey is PNKLSORQFNHZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN3O5/c1-21(2)10-33-28(20(21)31)9-11-7-13(19(30)27-32-6-5-29)18(17(24)16(11)23)26-15-4-3-12(25)8-14(15)22/h3-4,7-8,26,29H,5-6,9-10H2,1-2H3,(H,27,30).

What are the key properties of 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide has a molecular weight of 579.31 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 11592297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).