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

C31H26F3N3O4S — CID 19310924

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

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310924) has the molecular formula C31H26F3N3O4S and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19310924
• Molecular Formula: C31H26F3N3O4S
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.16
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H26F3N3O4S/c1-2-27(30(40)36-25-16-7-6-15-24(25)31(32,33)34)42-23-14-8-12-21(18-23)35-29(39)26(19-22-13-9-17-41-22)37-28(38)20-10-4-3-5-11-20/h3-19,27H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b26-19-
• InChIKey: FZHOENRUCTWKLG-XHPQRKPJSA-N
• XLogP: 7.22
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	7.22
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-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310924) is N-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is FZHOENRUCTWKLG-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H26F3N3O4S/c1-2-27(30(40)36-25-16-7-6-15-24(25)31(32,33)34)42-23-14-8-12-21(18-23)35-29(39)26(19-22-13-9-17-41-22)37-28(38)20-10-4-3-5-11-20/h3-19,27H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b26-19-.

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

N-[(Z)-1-(furan-2-yl)-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 593.63 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-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 19310924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).