[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid

C28H22FN5O6 — CID 22448661

About [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid

[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid (PubChem CID 22448661) has the molecular formula C28H22FN5O6 and a molecular weight of 543.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid
• PubChem CID: 22448661
• Molecular Formula: C28H22FN5O6
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.16
• IUPAC Name: [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid
• SMILES: O=C(O)Nc1cc(N2CCOC2=O)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C28H22FN5O6/c29-19-6-4-17(5-7-19)21-13-22(23(32-27(37)38)14-24(21)34-10-11-40-28(34)39)31-26(36)15-25(35)18-2-1-3-20(12-18)33-9-8-30-16-33/h1-9,12-14,16,32H,10-11,15H2,(H,31,36)(H,37,38)
• InChIKey: WLHRHOCHMLYYCA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid?

The IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid (CID 22448661) is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid.

What is the SMILES notation for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid?

The canonical SMILES for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid is O=C(O)Nc1cc(N2CCOC2=O)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.

What is the InChIKey of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid?

The InChIKey is WLHRHOCHMLYYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O6/c29-19-6-4-17(5-7-19)21-13-22(23(32-27(37)38)14-24(21)34-10-11-40-28(34)39)31-26(36)15-25(35)18-2-1-3-20(12-18)33-9-8-30-16-33/h1-9,12-14,16,32H,10-11,15H2,(H,31,36)(H,37,38).

What are the key properties of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid?

[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid has a molecular weight of 543.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamic acid is sourced from PubChem (CID 22448661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).