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

C25H20F3NO2S — CID 59194084

IUPACN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)20-8-1-4-16(12-20)13-21-15-18-6-3-9-22(23(18)32-21)17-5-2-7-19(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
InChIKeyHSRFCCJTFOZWIG-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.90
Rot. Bonds6

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

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59194084) has the molecular formula C25H20F3NO2S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59194084
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)20-8-1-4-16(12-20)13-21-15-18-6-3-9-22(23(18)32-21)17-5-2-7-19(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
InChIKeyHSRFCCJTFOZWIG-UHFFFAOYSA-N
XLogP5.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
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
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193808
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
N-(2-hydroxyethyl)-3-[2-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzamide
CID 59193765
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide
CID 70237678
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 59194084) is N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is O=C(NCCO)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is HSRFCCJTFOZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c26-25(27,28)20-8-1-4-16(12-20)13-21-15-18-6-3-9-22(23(18)32-21)17-5-2-7-19(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31).
What are the key properties of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 455.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59194084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).