N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide

C28H23Cl2F3N4O4 — CID 46832410

About N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide

N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 46832410) has the molecular formula C28H23Cl2F3N4O4 and a molecular weight of 607.42 g/mol. Its IUPAC name is N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 46832410
• Molecular Formula: C28H23Cl2F3N4O4
• Molecular Weight: 607.42 g/mol
• Exact Mass: 606.10
• IUPAC Name: N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC(=O)N(CC(=O)/C=N/Oc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)Cc1ccccn1
• InChI: InChI=1S/C28H23Cl2F3N4O4/c1-17-9-19(25-13-27(41-36-25,28(31,32)33)20-10-21(29)12-22(30)11-20)6-7-26(17)40-35-14-24(39)16-37(18(2)38)15-23-5-3-4-8-34-23/h3-12,14H,13,15-16H2,1-2H3/b35-14+
• InChIKey: CYQDDOZMDLBZQQ-YRJKAGBCSA-N
• XLogP: 6.26
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.42
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide (CID 46832410) is N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide is CC(=O)N(CC(=O)/C=N/Oc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)Cc1ccccn1.

What is the InChIKey of N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is CYQDDOZMDLBZQQ-YRJKAGBCSA-N. The full InChI is InChI=1S/C28H23Cl2F3N4O4/c1-17-9-19(25-13-27(41-36-25,28(31,32)33)20-10-21(29)12-22(30)11-20)6-7-26(17)40-35-14-24(39)16-37(18(2)38)15-23-5-3-4-8-34-23/h3-12,14H,13,15-16H2,1-2H3/b35-14+.

What are the key properties of N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide?

N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 607.42 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]imino-2-oxopropyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 46832410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).