4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

C25H22Cl2F3N3O4 — CID 118052611

About 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (PubChem CID 118052611) has the molecular formula C25H22Cl2F3N3O4 and a molecular weight of 556.37 g/mol. Its IUPAC name is 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• PubChem CID: 118052611
• Molecular Formula: C25H22Cl2F3N3O4
• Molecular Weight: 556.37 g/mol
• Exact Mass: 555.09
• IUPAC Name: 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• SMILES: Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1CC(=O)N1CC(=O)N(CC(F)(F)F)C(=O)C1
• InChI: InChI=1S/C25H22Cl2F3N3O4/c1-14-5-16(20-10-24(2,37-31-20)17-7-18(26)9-19(27)8-17)4-3-15(14)6-21(34)32-11-22(35)33(23(36)12-32)13-25(28,29)30/h3-5,7-9H,6,10-13H2,1-2H3
• InChIKey: HDWFESHRGNGING-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.37
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The IUPAC name of 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (CID 118052611) is 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

What is the SMILES notation for 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The canonical SMILES for 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1CC(=O)N1CC(=O)N(CC(F)(F)F)C(=O)C1.

What is the InChIKey of 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The InChIKey is HDWFESHRGNGING-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O4/c1-14-5-16(20-10-24(2,37-31-20)17-7-18(26)9-19(27)8-17)4-3-15(14)6-21(34)32-11-22(35)33(23(36)12-32)13-25(28,29)30/h3-5,7-9H,6,10-13H2,1-2H3.

What are the key properties of 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione has a molecular weight of 556.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]acetyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is sourced from PubChem (CID 118052611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).