N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H28F7N3O4S — CID 19310122

About N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310122) has the molecular formula C35H28F7N3O4S and a molecular weight of 719.68 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19310122
• Molecular Formula: C35H28F7N3O4S
• Molecular Weight: 719.68 g/mol
• Exact Mass: 719.17
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)cc1
• InChI: InChI=1S/C35H28F7N3O4S/c1-3-25(34(48)45-31-29(38)27(36)26(35(40,41)42)28(37)30(31)39)50-23-12-8-11-21(18-23)43-33(47)24(44-32(46)20-9-6-5-7-10-20)17-19-13-15-22(16-14-19)49-4-2/h5-18,25H,3-4H2,1-2H3,(H,43,47)(H,44,46)(H,45,48)/b24-17+
• InChIKey: FABWUYUBDHSKBS-JJIBRWJFSA-N
• XLogP: 8.58
• 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	719.68
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310122) is N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is FABWUYUBDHSKBS-JJIBRWJFSA-N. The full InChI is InChI=1S/C35H28F7N3O4S/c1-3-25(34(48)45-31-29(38)27(36)26(35(40,41)42)28(37)30(31)39)50-23-12-8-11-21(18-23)43-33(47)24(44-32(46)20-9-6-5-7-10-20)17-19-13-15-22(16-14-19)49-4-2/h5-18,25H,3-4H2,1-2H3,(H,43,47)(H,44,46)(H,45,48)/b24-17+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 719.68 g/mol, XLogP of 8.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).