2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

C26H21F4NO2S — CID 59193851

About 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide

2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193851) has the molecular formula C26H21F4NO2S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
• PubChem CID: 59193851
• Molecular Formula: C26H21F4NO2S
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.12
• IUPAC Name: 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
• SMILES: COCCNC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)ccc1F
• InChI: InChI=1S/C26H21F4NO2S/c1-33-11-10-31-25(32)22-15-17(8-9-23(22)27)21-7-3-5-18-14-20(34-24(18)21)13-16-4-2-6-19(12-16)26(28,29)30/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,32)
• InChIKey: YPRLHWPJLYWFGG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	6.69
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 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?

The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59193851) is 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?

The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is COCCNC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)ccc1F.

What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?

The InChIKey is YPRLHWPJLYWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO2S/c1-33-11-10-31-25(32)22-15-17(8-9-23(22)27)21-7-3-5-18-14-20(34-24(18)21)13-16-4-2-6-19(12-16)26(28,29)30/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,32).

What are the key properties of 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?

2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 487.52 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).