3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide

C25H18F5NO2S — CID 59193808

IUPAC3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F5NO2S/c26-18-11-15(10-16(12-18)24(33)31-6-7-32)20-4-5-22(27)21-13-19(34-23(20)21)9-14-2-1-3-17(8-14)25(28,29)30/h1-5,8,10-13,32H,6-7,9H2,(H,31,33)
InChIKeyUNKJDIPOEAKKHM-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.18
Rot. Bonds6

About 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide

3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 59193808) has the molecular formula C25H18F5NO2S and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID59193808
Molecular FormulaC25H18F5NO2S
Molecular Weight491.48 g/mol
Exact Mass491.10
IUPAC Name3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F5NO2S/c26-18-11-15(10-16(12-18)24(33)31-6-7-32)20-4-5-22(27)21-13-19(34-23(20)21)9-14-2-1-3-17(8-14)25(28,29)30/h1-5,8,10-13,32H,6-7,9H2,(H,31,33)
InChIKeyUNKJDIPOEAKKHM-UHFFFAOYSA-N
XLogP6.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193996
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
N-(2-amino-2-oxoethyl)-3-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]benzamide
CID 59193861
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
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
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
CID 86639192
3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-hydroxyethyl)benzamide
CID 58459031

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide (CID 59193808) is 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cc(F)cc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is UNKJDIPOEAKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO2S/c26-18-11-15(10-16(12-18)24(33)31-6-7-32)20-4-5-22(27)21-13-19(34-23(20)21)9-14-2-1-3-17(8-14)25(28,29)30/h1-5,8,10-13,32H,6-7,9H2,(H,31,33).
What are the key properties of 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide?
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 491.48 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 59193808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).