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

C35H32F3N3O4S — CID 19309772

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

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19309772) has the molecular formula C35H32F3N3O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19309772
• Molecular Formula: C35H32F3N3O4S
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.21
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2ccccc2C(F)(F)F)c1
• InChI: InChI=1S/C35H32F3N3O4S/c1-3-31(34(44)40-28-19-10-9-18-27(28)35(36,37)38)46-26-17-12-16-25(22-26)39-33(43)29(41-32(42)23-13-6-5-7-14-23)21-24-15-8-11-20-30(24)45-4-2/h5-22,31H,3-4H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b29-21+
• InChIKey: UCZXQFDEOOSLIL-XHLNEMQHSA-N
• XLogP: 8.02
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	8.02
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-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19309772) is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is UCZXQFDEOOSLIL-XHLNEMQHSA-N. The full InChI is InChI=1S/C35H32F3N3O4S/c1-3-31(34(44)40-28-19-10-9-18-27(28)35(36,37)38)46-26-17-12-16-25(22-26)39-33(43)29(41-32(42)23-13-6-5-7-14-23)21-24-15-8-11-20-30(24)45-4-2/h5-22,31H,3-4H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b29-21+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 647.72 g/mol, XLogP of 8.02, 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-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).