N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide

C22H17Cl2F6N3O3 — CID 87402036

About N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide

N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide (PubChem CID 87402036) has the molecular formula C22H17Cl2F6N3O3 and a molecular weight of 556.29 g/mol. Its IUPAC name is N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide
• PubChem CID: 87402036
• Molecular Formula: C22H17Cl2F6N3O3
• Molecular Weight: 556.29 g/mol
• Exact Mass: 555.06
• IUPAC Name: N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1/C(=N/CC(F)(F)F)NC(=O)CO
• InChI: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(32-18(35)9-34)31-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7,34H,8-10H2,1H3,(H,31,32,35)
• InChIKey: LFNFAOMVTIGYFR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.29
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide (CID 87402036) is N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1/C(=N/CC(F)(F)F)NC(=O)CO.

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

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

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

N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide has a molecular weight of 556.29 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[C-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]-2-hydroxyacetamide is sourced from PubChem (CID 87402036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).