N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide

C21H15F3N2O2S — CID 997452

About N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide

N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide (PubChem CID 997452) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 997452
• Molecular Formula: C21H15F3N2O2S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.08
• IUPAC Name: N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H15F3N2O2S/c22-21(23,24)15-8-4-9-16(12-15)25-20(28)18(13-17-10-5-11-29-17)26-19(27)14-6-2-1-3-7-14/h1-13H,(H,25,28)(H,26,27)
• InChIKey: ZIRFRQXTCURFJR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide (CID 997452) is N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1cccs1)NC(=O)c1ccccc1.

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

The InChIKey is ZIRFRQXTCURFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c22-21(23,24)15-8-4-9-16(12-15)25-20(28)18(13-17-10-5-11-29-17)26-19(27)14-6-2-1-3-7-14/h1-13H,(H,25,28)(H,26,27).

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

N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 416.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-1-thiophen-2-yl-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 997452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).