methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

C24H22F2N4O6 — CID 67352410

About methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 67352410) has the molecular formula C24H22F2N4O6 and a molecular weight of 500.46 g/mol. Its IUPAC name is methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 67352410
• Molecular Formula: C24H22F2N4O6
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.15
• IUPAC Name: methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)C(=O)Nc3ccc(F)cc3F)cc2)no1)C(C)C
• InChI: InChI=1S/C24H22F2N4O6/c1-12(2)20(24(34)35-3)29-21(31)19-11-18(30-36-19)13-4-7-15(8-5-13)27-22(32)23(33)28-17-9-6-14(25)10-16(17)26/h4-12,20H,1-3H3,(H,27,32)(H,28,33)(H,29,31)
• InChIKey: RYOCIBBWUSCOHK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 139.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 67352410) is methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)C(=O)Nc3ccc(F)cc3F)cc2)no1)C(C)C.

What is the InChIKey of methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?

The InChIKey is RYOCIBBWUSCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O6/c1-12(2)20(24(34)35-3)29-21(31)19-11-18(30-36-19)13-4-7-15(8-5-13)27-22(32)23(33)28-17-9-6-14(25)10-16(17)26/h4-12,20H,1-3H3,(H,27,32)(H,28,33)(H,29,31).

What are the key properties of methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 500.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67352410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).