3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C28H28FN3O5 — CID 42840992

About 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 42840992) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42840992
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: COCCNC(=O)C1C(c2cccc(NC(=O)c3ccc(C)cc3)c2)OC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H28FN3O5/c1-18-6-10-20(11-7-18)26(33)31-23-5-3-4-21(16-23)25-24(27(34)30-14-15-36-2)32(28(35)37-25)17-19-8-12-22(29)13-9-19/h3-13,16,24-25H,14-15,17H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: PXVQNEIYIOVAAM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 42840992) is 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is COCCNC(=O)C1C(c2cccc(NC(=O)c3ccc(C)cc3)c2)OC(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is PXVQNEIYIOVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-18-6-10-20(11-7-18)26(33)31-23-5-3-4-21(16-23)25-24(27(34)30-14-15-36-2)32(28(35)37-25)17-19-8-12-22(29)13-9-19/h3-13,16,24-25H,14-15,17H2,1-2H3,(H,30,34)(H,31,33).

What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42840992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).