(4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C27H26FN3O4 — CID 93201055

About (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93201055) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93201055
• Molecular Formula: C27H26FN3O4
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.19
• IUPAC Name: (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CC(C)C(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)Nc2cccc(F)c2)cc1
• InChI: InChI=1S/C27H26FN3O4/c1-17(2)25(32)29-21-13-11-19(12-14-21)24-23(26(33)30-22-10-6-9-20(28)15-22)31(27(34)35-24)16-18-7-4-3-5-8-18/h3-15,17,23-24H,16H2,1-2H3,(H,29,32)(H,30,33)/t23-,24+/m0/s1
• InChIKey: VTJWFVSUSOMMSH-BJKOFHAPSA-N
• XLogP: 5.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93201055) is (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CC(C)C(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)Nc2cccc(F)c2)cc1.

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

The InChIKey is VTJWFVSUSOMMSH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-17(2)25(32)29-21-13-11-19(12-14-21)24-23(26(33)30-22-10-6-9-20(28)15-22)31(27(34)35-24)16-18-7-4-3-5-8-18/h3-15,17,23-24H,16H2,1-2H3,(H,29,32)(H,30,33)/t23-,24+/m0/s1.

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

(4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-benzyl-N-(3-fluorophenyl)-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).