4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide

C24H15ClF7N3O — CID 59631694

About 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 59631694) has the molecular formula C24H15ClF7N3O and a molecular weight of 529.84 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 59631694
• Molecular Formula: C24H15ClF7N3O
• Molecular Weight: 529.84 g/mol
• Exact Mass: 529.08
• IUPAC Name: 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
• SMILES: N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H15ClF7N3O/c25-17-3-1-2-4-19(17)35-20(12-21(33)24(30,31)32)13-5-7-14(8-6-13)22(36)34-15-9-10-18(26)16(11-15)23(27,28)29/h1-12H,33H2,(H,34,36)/b21-12-,35-20+
• InChIKey: HAAVYADYLVTMIX-LHRQOXKWSA-N
• XLogP: 7.28
• TPSA: 67.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.84
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide (CID 59631694) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)C(F)(F)F.

What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HAAVYADYLVTMIX-LHRQOXKWSA-N. The full InChI is InChI=1S/C24H15ClF7N3O/c25-17-3-1-2-4-19(17)35-20(12-21(33)24(30,31)32)13-5-7-14(8-6-13)22(36)34-15-9-10-18(26)16(11-15)23(27,28)29/h1-12H,33H2,(H,34,36)/b21-12-,35-20+.

What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide?

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 529.84 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59631694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).