N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide

C25H20F3NO2S — CID 59193882

IUPACN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-22-21(8-3-9-23(22)32-20)17-5-2-6-18(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
InChIKeyBNJOZKRHFATDBF-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.90
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide (PubChem CID 59193882) 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-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide
PubChem CID59193882
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC NameN-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-22-21(8-3-9-23(22)32-20)17-5-2-6-18(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
InChIKeyBNJOZKRHFATDBF-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

N-Carbamoylmethyl-3-(2-(3-trifluoromethylbenzyl)-4-fluoro-1-benzothiophene-7-yl)benzamide
CID 44816186
3-(2-(3-chloro-5-fluorobenzyl)-1-benzothiophen-7-yl)-N-(2-methoxyethyl)benzamide
CID 59193920
N-(2-Oxo-2-aminoethyl)-3-[2-[3-(trifluoromethyl)benzyl]benzo[b]thiophene-7-yl]benzamide
CID 59193981
N-(2-Hydroxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-Methoxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzamide
CID 67185105
6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
CID 87748658
US10501473, Example 39
CID 129160740
6-[[benzyl(2-hydroxyethyl)amino]methyl]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 71712597
4-[5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 168271525
4-[5-(Benzylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 168276572
US10501473, Example 30
CID 129160681
US10501473, Example 36
CID 129160724

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide (CID 59193882) is N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide is O=C(NCCO)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzamide?
The InChIKey is BNJOZKRHFATDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-22-21(8-3-9-23(22)32-20)17-5-2-6-18(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-4-yl]benzamide?
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-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-4-yl]benzamide is sourced from PubChem (CID 59193882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).