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

C₂₄H₁₇Cl₂F₆N₃O₄ — CID 118052613

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

4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (PubChem CID 118052613) has the molecular formula C₂₄H₁₇Cl₂F₆N₃O₄ and a molecular weight of 596.31 g/mol. Its IUPAC name is 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

Molecular Properties

• Compound Name: 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• PubChem CID: 118052613
• Molecular Formula: C₂₄H₁₇Cl₂F₆N₃O₄
• Molecular Weight: 596.31 g/mol
• Exact Mass: 595.05
• IUPAC Name: 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• SMILES: CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)N3CC(=O)N(CC(F)(F)F)C(=O)C3)c(C(F)(F)F)c2)=NO1
• InChI: InChI=1S/C24H17Cl2F6N3O4/c1-22(13-5-14(25)7-15(26)6-13)8-18(33-39-22)12-2-3-16(17(4-12)24(30,31)32)21(38)34-9-19(36)35(20(37)10-34)11-23(27,28)29/h2-7H,8-11H2,1H3
• InChIKey: KPTRIVFCYKWODE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.31
LogP ≤ 5	5.43
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-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The IUPAC name of 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (CID 118052613) is 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

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

The canonical SMILES for 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)N3CC(=O)N(CC(F)(F)F)C(=O)C3)c(C(F)(F)F)c2)=NO1.

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

The InChIKey is KPTRIVFCYKWODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F6N3O4/c1-22(13-5-14(25)7-15(26)6-13)8-18(33-39-22)12-2-3-16(17(4-12)24(30,31)32)21(38)34-9-19(36)35(20(37)10-34)11-23(27,28)29/h2-7H,8-11H2,1H3.

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

4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione has a molecular weight of 596.31 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is sourced from PubChem (CID 118052613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118052613 — identifiers, structure, computed properties (public domain)

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