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

C25H18F4N2O2S — CID 44816186

IUPACN-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4N2O2S/c26-21-8-7-19(15-4-2-5-16(11-15)24(33)31-13-22(30)32)23-20(21)12-18(34-23)10-14-3-1-6-17(9-14)25(27,28)29/h1-9,11-12H,10,13H2,(H2,30,32)(H,31,33)
InChIKeyWUEQPALOIZXSGA-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.53
Rot. Bonds6

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

N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 44816186) has the molecular formula C25H18F4N2O2S and a molecular weight of 486.49 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID44816186
Molecular FormulaC25H18F4N2O2S
Molecular Weight486.49 g/mol
Exact Mass486.10
IUPAC NameN-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4N2O2S/c26-21-8-7-19(15-4-2-5-16(11-15)24(33)31-13-22(30)32)23-20(21)12-18(34-23)10-14-3-1-6-17(9-14)25(27,28)29/h1-9,11-12H,10,13H2,(H2,30,32)(H,31,33)
InChIKeyWUEQPALOIZXSGA-UHFFFAOYSA-N
XLogP5.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[[(2R)-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 44434191
N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 46237170
1,2,3,4-Tetrahydro-benzo[4,5]thieno[2,3-c]pyridine-3-carboxylic acid cyclohexylamide
CID 131108
1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
N-hydroxy-5-((phenethylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 11438800
5-((benzylamino)methyl)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 44440691
5-N-benzyl-2-N-hydroxy-1-benzothiophene-2,5-dicarboxamide
CID 44457032
N-(2-Hydroxyethyl)-3-[2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-4-yl]benzamide
CID 59193882
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
(3R)-3-amino-1-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70697124

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide (CID 44816186) is N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)CNC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is WUEQPALOIZXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2S/c26-21-8-7-19(15-4-2-5-16(11-15)24(33)31-13-22(30)32)23-20(21)12-18(34-23)10-14-3-1-6-17(9-14)25(27,28)29/h1-9,11-12H,10,13H2,(H2,30,32)(H,31,33).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 486.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 44816186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).