N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide

C23H18BrF6N3O2 — CID 53378760

About N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide

N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide (PubChem CID 53378760) has the molecular formula C23H18BrF6N3O2 and a molecular weight of 562.31 g/mol. Its IUPAC name is N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide
• PubChem CID: 53378760
• Molecular Formula: C23H18BrF6N3O2
• Molecular Weight: 562.31 g/mol
• Exact Mass: 561.05
• IUPAC Name: N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide
• SMILES: CC(=O)N(CC#N)C(C)c1ccc(C2=NOC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C23H18BrF6N3O2/c1-13(33(8-7-31)14(2)34)15-3-5-16(6-4-15)20-12-21(35-32-20,23(28,29)30)17-9-18(22(25,26)27)11-19(24)10-17/h3-6,9-11,13H,8,12H2,1-2H3
• InChIKey: HTULBKZDPULLBX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 65.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.31
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide?

The IUPAC name of N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide (CID 53378760) is N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide.

What is the SMILES notation for N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide?

The canonical SMILES for N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide is CC(=O)N(CC#N)C(C)c1ccc(C2=NOC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.

What is the InChIKey of N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide?

The InChIKey is HTULBKZDPULLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF6N3O2/c1-13(33(8-7-31)14(2)34)15-3-5-16(6-4-15)20-12-21(35-32-20,23(28,29)30)17-9-18(22(25,26)27)11-19(24)10-17/h3-6,9-11,13H,8,12H2,1-2H3.

What are the key properties of N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide?

N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide has a molecular weight of 562.31 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 53378760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).