N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C40H34F3N3O3S — CID 19311285

About N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311285) has the molecular formula C40H34F3N3O3S and a molecular weight of 693.79 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311285
• Molecular Formula: C40H34F3N3O3S
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.23
• IUPAC Name: N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C40H34F3N3O3S/c1-26(2)28-21-19-27(20-22-28)23-35(46-37(47)30-13-7-4-8-14-30)38(48)44-33-17-10-18-34(25-33)50-36(29-11-5-3-6-12-29)39(49)45-32-16-9-15-31(24-32)40(41,42)43/h3-26,36H,1-2H3,(H,44,48)(H,45,49)(H,46,47)/b35-23+
• InChIKey: CHMNYSIOCRDVFH-QCFMCPCVSA-N
• XLogP: 9.71
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311285) is N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is CHMNYSIOCRDVFH-QCFMCPCVSA-N. The full InChI is InChI=1S/C40H34F3N3O3S/c1-26(2)28-21-19-27(20-22-28)23-35(46-37(47)30-13-7-4-8-14-30)38(48)44-33-17-10-18-34(25-33)50-36(29-11-5-3-6-12-29)39(49)45-32-16-9-15-31(24-32)40(41,42)43/h3-26,36H,1-2H3,(H,44,48)(H,45,49)(H,46,47)/b35-23+.

What are the key properties of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 693.79 g/mol, XLogP of 9.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).