4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

C25H21F6N3O5 — CID 122546836

About 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (PubChem CID 122546836) has the molecular formula C25H21F6N3O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

Molecular Properties

• Compound Name: 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• PubChem CID: 122546836
• Molecular Formula: C25H21F6N3O5
• Molecular Weight: 557.45 g/mol
• Exact Mass: 557.14
• IUPAC Name: 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• SMILES: COc1ccc(C2(C(F)(F)F)CC(c3ccc(C(=O)N4CC(=O)N(CC(F)(F)F)C(=O)C4)c(C)c3)=NO2)cc1
• InChI: InChI=1S/C25H21F6N3O5/c1-14-9-15(19-10-23(39-32-19,25(29,30)31)16-4-6-17(38-2)7-5-16)3-8-18(14)22(37)33-11-20(35)34(21(36)12-33)13-24(26,27)28/h3-9H,10-13H2,1-2H3
• InChIKey: AMIKXYAPXLVSAS-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The IUPAC name of 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (CID 122546836) is 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

What is the SMILES notation for 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The canonical SMILES for 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is COc1ccc(C2(C(F)(F)F)CC(c3ccc(C(=O)N4CC(=O)N(CC(F)(F)F)C(=O)C4)c(C)c3)=NO2)cc1.

What is the InChIKey of 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The InChIKey is AMIKXYAPXLVSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O5/c1-14-9-15(19-10-23(39-32-19,25(29,30)31)16-4-6-17(38-2)7-5-16)3-8-18(14)22(37)33-11-20(35)34(21(36)12-33)13-24(26,27)28/h3-9H,10-13H2,1-2H3.

What are the key properties of 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione has a molecular weight of 557.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is sourced from PubChem (CID 122546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).