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

C28H27ClFN3O4 — CID 93203006

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

(4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93203006) has the molecular formula C28H27ClFN3O4 and a molecular weight of 523.99 g/mol. Its IUPAC name is (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93203006
• Molecular Formula: C28H27ClFN3O4
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.17
• IUPAC Name: (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CC(C)C(=O)Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(F)cc2)c1
• InChI: InChI=1S/C28H27ClFN3O4/c1-17(2)26(34)32-23-8-4-6-20(14-23)25-24(27(35)31-15-18-9-11-22(30)12-10-18)33(28(36)37-25)16-19-5-3-7-21(29)13-19/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,35)(H,32,34)/t24-,25+/m0/s1
• InChIKey: RHOFKWJGIRYIDD-LOSJGSFVSA-N
• XLogP: 5.45
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93203006) is (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CC(C)C(=O)Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(F)cc2)c1.

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

The InChIKey is RHOFKWJGIRYIDD-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H27ClFN3O4/c1-17(2)26(34)32-23-8-4-6-20(14-23)25-24(27(35)31-15-18-9-11-22(30)12-10-18)33(28(36)37-25)16-19-5-3-7-21(29)13-19/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,35)(H,32,34)/t24-,25+/m0/s1.

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

(4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 523.99 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93203006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).