N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H26F3N3O3S — CID 22189836

About N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22189836) has the molecular formula C32H26F3N3O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22189836
• Molecular Formula: C32H26F3N3O3S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C32H26F3N3O3S/c1-21-7-5-8-22(17-21)18-28(38-30(40)23-9-3-2-4-10-23)31(41)37-25-13-15-27(16-14-25)42-20-29(39)36-26-12-6-11-24(19-26)32(33,34)35/h2-19H,20H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b28-18-
• InChIKey: ZWAXNVQOBZDZPV-VEILYXNESA-N
• XLogP: 7.15
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	7.15
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-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22189836) is N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1.

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

The InChIKey is ZWAXNVQOBZDZPV-VEILYXNESA-N. The full InChI is InChI=1S/C32H26F3N3O3S/c1-21-7-5-8-22(17-21)18-28(38-30(40)23-9-3-2-4-10-23)31(41)37-25-13-15-27(16-14-25)42-20-29(39)36-26-12-6-11-24(19-26)32(33,34)35/h2-19H,20H2,1H3,(H,36,39)(H,37,41)(H,38,40)/b28-18-.

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

N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 589.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).