4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide

C22H18F6N4O3 — CID 138667968

About 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide (PubChem CID 138667968) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide
• PubChem CID: 138667968
• Molecular Formula: C22H18F6N4O3
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.13
• IUPAC Name: 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide
• SMILES: CC(C/C=N/OCc1cccc(C(F)(F)F)c1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C22H18F6N4O3/c1-13(9-10-29-34-12-14-3-2-4-17(11-14)21(23,24)25)30-19(33)16-7-5-15(6-8-16)18-31-20(35-32-18)22(26,27)28/h2-8,10-11,13H,9,12H2,1H3,(H,30,33)/b29-10+
• InChIKey: DAPKAJLPEFTSOI-VYVUJPJFSA-N
• XLogP: 5.49
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide?

The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide (CID 138667968) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide.

What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide?

The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide is CC(C/C=N/OCc1cccc(C(F)(F)F)c1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide?

The InChIKey is DAPKAJLPEFTSOI-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H18F6N4O3/c1-13(9-10-29-34-12-14-3-2-4-17(11-14)21(23,24)25)30-19(33)16-7-5-15(6-8-16)18-31-20(35-32-18)22(26,27)28/h2-8,10-11,13H,9,12H2,1H3,(H,30,33)/b29-10+.

What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide?

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide has a molecular weight of 500.40 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide is sourced from PubChem (CID 138667968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).