3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H24F3N3O3 — CID 54824250

About 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54824250) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 54824250
• Molecular Formula: C26H24F3N3O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: C=C(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
• InChI: InChI=1S/C26H24F3N3O3/c1-17(2)16-35-23-11-9-20(10-12-23)30-15-24(33)31-21-7-3-5-18(13-21)25(34)32-22-8-4-6-19(14-22)26(27,28)29/h3-14,30H,1,15-16H2,2H3,(H,31,33)(H,32,34)
• InChIKey: YFINCCNRSWLRDR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54824250) is 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is C=C(C)COc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.

What is the InChIKey of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is YFINCCNRSWLRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-17(2)16-35-23-11-9-20(10-12-23)30-15-24(33)31-21-7-3-5-18(13-21)25(34)32-22-8-4-6-19(14-22)26(27,28)29/h3-14,30H,1,15-16H2,2H3,(H,31,33)(H,32,34).

What are the key properties of 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 483.49 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54824250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).