4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid

C24H23F4N5O6 — CID 76698929

About 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid

4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid (PubChem CID 76698929) has the molecular formula C24H23F4N5O6 and a molecular weight of 553.47 g/mol. Its IUPAC name is 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
• PubChem CID: 76698929
• Molecular Formula: C24H23F4N5O6
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.16
• IUPAC Name: 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)N2CCN(c3c(F)cc(N4CC(CNC(=O)C(F)F)OC4=O)cc3F)CCN2)cc1
• InChI: InChI=1S/C24H23F4N5O6/c25-17-9-15(32-12-16(39-24(32)38)11-29-21(34)20(27)28)10-18(26)19(17)31-6-5-30-33(8-7-31)22(35)13-1-3-14(4-2-13)23(36)37/h1-4,9-10,16,20,30H,5-8,11-12H2,(H,29,34)(H,36,37)
• InChIKey: FLOYSZSMDUWTAO-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid?

The IUPAC name of 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid (CID 76698929) is 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCN(c3c(F)cc(N4CC(CNC(=O)C(F)F)OC4=O)cc3F)CCN2)cc1.

What is the InChIKey of 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid?

The InChIKey is FLOYSZSMDUWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O6/c25-17-9-15(32-12-16(39-24(32)38)11-29-21(34)20(27)28)10-18(26)19(17)31-6-5-30-33(8-7-31)22(35)13-1-3-14(4-2-13)23(36)37/h1-4,9-10,16,20,30H,5-8,11-12H2,(H,29,34)(H,36,37).

What are the key properties of 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid?

4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid has a molecular weight of 553.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid is sourced from PubChem (CID 76698929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).