N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C25H17F3N4O5 — CID 166154728

About N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154728) has the molecular formula C25H17F3N4O5 and a molecular weight of 510.43 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166154728
• Molecular Formula: C25H17F3N4O5
• Molecular Weight: 510.43 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H17F3N4O5/c1-14(33)29-17-10-12-18(13-11-17)30-23(34)21-22(19-4-2-3-5-20(19)32(35)36)37-24(31-21)15-6-8-16(9-7-15)25(26,27)28/h2-13H,1H3,(H,29,33)(H,30,34)
• InChIKey: VLSCHWZWPRLISY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 127.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154728) is N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is VLSCHWZWPRLISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O5/c1-14(33)29-17-10-12-18(13-11-17)30-23(34)21-22(19-4-2-3-5-20(19)32(35)36)37-24(31-21)15-6-8-16(9-7-15)25(26,27)28/h2-13H,1H3,(H,29,33)(H,30,34).

What are the key properties of N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 510.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).