N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H32F3N3O4S — CID 19309844

About N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19309844) has the molecular formula C39H32F3N3O4S and a molecular weight of 695.76 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19309844
• Molecular Formula: C39H32F3N3O4S
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.21
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1
• InChI: InChI=1S/C39H32F3N3O4S/c1-2-49-34-23-12-9-18-28(34)24-33(45-36(46)27-16-7-4-8-17-27)37(47)43-29-19-13-20-30(25-29)50-35(26-14-5-3-6-15-26)38(48)44-32-22-11-10-21-31(32)39(40,41)42/h3-25,35H,2H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b33-24+
• InChIKey: JIABMPFXPJROKP-IWBSIUBASA-N
• XLogP: 8.99
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19309844) is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1.

What is the InChIKey of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is JIABMPFXPJROKP-IWBSIUBASA-N. The full InChI is InChI=1S/C39H32F3N3O4S/c1-2-49-34-23-12-9-18-28(34)24-33(45-36(46)27-16-7-4-8-17-27)37(47)43-29-19-13-20-30(25-29)50-35(26-14-5-3-6-15-26)38(48)44-32-22-11-10-21-31(32)39(40,41)42/h3-25,35H,2H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b33-24+.

What are the key properties of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 695.76 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).