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

C26H22F3NO3S — CID 59193873

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

3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (PubChem CID 59193873) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 59193873
• Molecular Formula: C26H22F3NO3S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.13
• IUPAC Name: 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1cccc(-c2cccc3cc(C(O)c4cccc(C(F)(F)F)c4)sc23)c1
• InChI: InChI=1S/C26H22F3NO3S/c1-33-12-11-30-25(32)19-8-2-5-16(13-19)21-10-4-7-18-15-22(34-24(18)21)23(31)17-6-3-9-20(14-17)26(27,28)29/h2-10,13-15,23,31H,11-12H2,1H3,(H,30,32)
• InChIKey: FSEHYJHGYIMFHW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide (CID 59193873) is 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(C(O)c4cccc(C(F)(F)F)c4)sc23)c1.

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

The InChIKey is FSEHYJHGYIMFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c1-33-12-11-30-25(32)19-8-2-5-16(13-19)21-10-4-7-18-15-22(34-24(18)21)23(31)17-6-3-9-20(14-17)26(27,28)29/h2-10,13-15,23,31H,11-12H2,1H3,(H,30,32).

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

3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide has a molecular weight of 485.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).