2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide

C22H17Cl2F6N3O3 — CID 91098220

About 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 91098220) has the molecular formula C22H17Cl2F6N3O3 and a molecular weight of 556.29 g/mol. Its IUPAC name is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 91098220
• Molecular Formula: C22H17Cl2F6N3O3
• Molecular Weight: 556.29 g/mol
• Exact Mass: 555.06
• IUPAC Name: 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H17Cl2F6N3O3/c1-12-4-13(2-3-14(12)9-32-35-10-19(34)31-11-21(25,26)27)18-8-20(36-33-18,22(28,29)30)15-5-16(23)7-17(24)6-15/h2-9,33H,10-11H2,1H3,(H,31,34)
• InChIKey: UYOMJRAGXYWKED-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.29
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide (CID 91098220) is 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C=NOCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is UYOMJRAGXYWKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F6N3O3/c1-12-4-13(2-3-14(12)9-32-35-10-19(34)31-11-21(25,26)27)18-8-20(36-33-18,22(28,29)30)15-5-16(23)7-17(24)6-15/h2-9,33H,10-11H2,1H3,(H,31,34).

What are the key properties of 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide?

2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 556.29 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxy-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 91098220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).