4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C20H13BrCl2F6N2O2 — CID 44631923

About 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 44631923) has the molecular formula C20H13BrCl2F6N2O2 and a molecular weight of 578.13 g/mol. Its IUPAC name is 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 44631923
• Molecular Formula: C20H13BrCl2F6N2O2
• Molecular Weight: 578.13 g/mol
• Exact Mass: 575.94
• IUPAC Name: 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2Br)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C20H13BrCl2F6N2O2/c1-9-4-10(2-3-14(9)17(32)30-8-18(24,25)26)15-16(21)19(33-31-15,20(27,28)29)11-5-12(22)7-13(23)6-11/h2-7,16H,8H2,1H3,(H,30,32)
• InChIKey: ZEQGDRGIPDOKSU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 44631923) is 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2Br)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is ZEQGDRGIPDOKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2F6N2O2/c1-9-4-10(2-3-14(9)17(32)30-8-18(24,25)26)15-16(21)19(33-31-15,20(27,28)29)11-5-12(22)7-13(23)6-11/h2-7,16H,8H2,1H3,(H,30,32).

What are the key properties of 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 578.13 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 44631923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).