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

C26H21F4NO2S — CID 59193851

IUPAC2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)ccc1F
InChIInChI=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)
InChIKeyYPRLHWPJLYWFGG-UHFFFAOYSA-N
MW487.52 g/mol
LogP6.69
Rot. Bonds7

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 Name2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193851
Molecular FormulaC26H21F4NO2S
Molecular Weight487.52 g/mol
Exact Mass487.12
IUPAC Name2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)ccc1F
InChIInChI=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)
InChIKeyYPRLHWPJLYWFGG-UHFFFAOYSA-N
XLogP6.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).