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

C26H22F3NO2S — CID 67185105

IUPACN-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H22F3NO2S/c1-32-12-11-30-25(31)20-8-3-6-18(15-20)23-10-4-7-19-16-22(33-24(19)23)14-17-5-2-9-21(13-17)26(27,28)29/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,31)
InChIKeyYDYUQYHEVVOYDN-UHFFFAOYSA-N
MW469.53 g/mol
LogP6.55
Rot. Bonds7

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

N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 67185105) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID67185105
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC NameN-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H22F3NO2S/c1-32-12-11-30-25(31)20-8-3-6-18(15-20)23-10-4-7-19-16-22(33-24(19)23)14-17-5-2-9-21(13-17)26(27,28)29/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,31)
InChIKeyYDYUQYHEVVOYDN-UHFFFAOYSA-N
XLogP6.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.55
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 N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 67185105) is N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is YDYUQYHEVVOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c1-32-12-11-30-25(31)20-8-3-6-18(15-20)23-10-4-7-19-16-22(33-24(19)23)14-17-5-2-9-21(13-17)26(27,28)29/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,31).
What are the key properties of N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-methoxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 469.53 g/mol, XLogP of 6.55, 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-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 67185105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).