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

C28H28FN3O5 — CID 93200927

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

(4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93200927) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93200927
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: COCCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3ccc(C)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H28FN3O5/c1-18-3-7-21(8-4-18)26(33)31-23-13-9-20(10-14-23)25-24(27(34)30-15-16-36-2)32(28(35)37-25)17-19-5-11-22(29)12-6-19/h3-14,24-25H,15-17H2,1-2H3,(H,30,34)(H,31,33)/t24-,25+/m1/s1
• InChIKey: UELKFNWVVWHCMB-RPBOFIJWSA-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 (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93200927) is (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is COCCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3ccc(C)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is UELKFNWVVWHCMB-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-18-3-7-21(8-4-18)26(33)31-23-13-9-20(10-14-23)25-24(27(34)30-15-16-36-2)32(28(35)37-25)17-19-5-11-22(29)12-6-19/h3-14,24-25H,15-17H2,1-2H3,(H,30,34)(H,31,33)/t24-,25+/m1/s1.

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

(4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(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 (4R,5S)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93200927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).