N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide

C27H21F3N2O2 — CID 59194004

About N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide

N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide (PubChem CID 59194004) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
• PubChem CID: 59194004
• Molecular Formula: C27H21F3N2O2
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.16
• IUPAC Name: N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
• SMILES: Cc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCC#N)c3)cccc12
• InChI: InChI=1S/C27H21F3N2O2/c1-17-22-10-4-11-23(19-7-3-8-20(16-19)26(33)32-13-5-12-31)25(22)34-24(17)15-18-6-2-9-21(14-18)27(28,29)30/h2-4,6-11,14,16H,5,13,15H2,1H3,(H,32,33)
• InChIKey: VBGYPCCZCGRSAZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?

The IUPAC name of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide (CID 59194004) is N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide.

What is the SMILES notation for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?

The canonical SMILES for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide is Cc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCC#N)c3)cccc12.

What is the InChIKey of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?

The InChIKey is VBGYPCCZCGRSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c1-17-22-10-4-11-23(19-7-3-8-20(16-19)26(33)32-13-5-12-31)25(22)34-24(17)15-18-6-2-9-21(14-18)27(28,29)30/h2-4,6-11,14,16H,5,13,15H2,1H3,(H,32,33).

What are the key properties of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?

N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide has a molecular weight of 462.47 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide is sourced from PubChem (CID 59194004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).