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

C27H24F3NO2S — CID 59194046

IUPACN-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C27H24F3NO2S/c1-17-22-10-5-11-23(19-7-4-8-20(16-19)26(32)31-12-13-33-2)25(22)34-24(17)15-18-6-3-9-21(14-18)27(28,29)30/h3-11,14,16H,12-13,15H2,1-2H3,(H,31,32)
InChIKeyRTYQXZKUMCDYPM-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.86
Rot. Bonds7

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

N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59194046) has the molecular formula C27H24F3NO2S and a molecular weight of 483.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59194046
Molecular FormulaC27H24F3NO2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC NameN-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C27H24F3NO2S/c1-17-22-10-5-11-23(19-7-4-8-20(16-19)26(32)31-12-13-33-2)25(22)34-24(17)15-18-6-3-9-21(14-18)27(28,29)30/h3-11,14,16H,12-13,15H2,1-2H3,(H,31,32)
InChIKeyRTYQXZKUMCDYPM-UHFFFAOYSA-N
XLogP6.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.86
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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Related Compounds

3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 68550758
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
CID 59194004
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 87302052
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59194046) is N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is COCCNC(=O)c1cccc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is RTYQXZKUMCDYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO2S/c1-17-22-10-5-11-23(19-7-4-8-20(16-19)26(32)31-12-13-33-2)25(22)34-24(17)15-18-6-3-9-21(14-18)27(28,29)30/h3-11,14,16H,12-13,15H2,1-2H3,(H,31,32).
What are the key properties of N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 483.56 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59194046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).