N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide

C23H16F3N3O4 — CID 1118828

About N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide

N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide (PubChem CID 1118828) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 1118828
• Molecular Formula: C23H16F3N3O4
• Molecular Weight: 455.39 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H16F3N3O4/c24-23(25,26)17-7-4-8-18(14-17)27-22(31)20(28-21(30)16-5-2-1-3-6-16)13-15-9-11-19(12-10-15)29(32)33/h1-14H,(H,27,31)(H,28,30)
• InChIKey: KXGAFQPHKPLVHI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide (CID 1118828) is N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

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

The InChIKey is KXGAFQPHKPLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c24-23(25,26)17-7-4-8-18(14-17)27-22(31)20(28-21(30)16-5-2-1-3-6-16)13-15-9-11-19(12-10-15)29(32)33/h1-14H,(H,27,31)(H,28,30).

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

N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 455.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 1118828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).