4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide

C23H17ClF3N3O2 — CID 90803549

About 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide (PubChem CID 90803549) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
• PubChem CID: 90803549
• Molecular Formula: C23H17ClF3N3O2
• Molecular Weight: 459.86 g/mol
• Exact Mass: 459.10
• IUPAC Name: 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
• SMILES: [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2O)cc1)C(F)(F)F
• InChI: InChI=1S/C23H17ClF3N3O2/c24-16-5-1-2-6-17(16)29-19(13-21(28)23(25,26)27)14-9-11-15(12-10-14)22(32)30-18-7-3-4-8-20(18)31/h1-12,28,31H,13H2,(H,30,32)/b28-21-,29-19+
• InChIKey: KGIRXYYEZLCNCP-JOSPPYABSA-N
• XLogP: 6.39
• TPSA: 85.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.86
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide?

The IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide (CID 90803549) is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide.

What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide?

The canonical SMILES for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2O)cc1)C(F)(F)F.

What is the InChIKey of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide?

The InChIKey is KGIRXYYEZLCNCP-JOSPPYABSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c24-16-5-1-2-6-17(16)29-19(13-21(28)23(25,26)27)14-9-11-15(12-10-14)22(32)30-18-7-3-4-8-20(18)31/h1-12,28,31H,13H2,(H,30,32)/b28-21-,29-19+.

What are the key properties of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide?

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide has a molecular weight of 459.86 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide is sourced from PubChem (CID 90803549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).