1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone

C24H19F3N2O4S — CID 158930990

IUPAC1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone
SMILESCCOc1ccccc1-c1nc2c(C(=O)Cc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C24H19F3N2O4S/c1-2-33-21-12-4-3-9-18(21)23-28-19-11-6-10-17(22(19)29-23)20(30)14-15-7-5-8-16(13-15)34(31,32)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,29)
InChIKeyJJAZAULDFXZQAM-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.35
Rot. Bonds7

About 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone

1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone (PubChem CID 158930990) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone
PubChem CID158930990
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone
SMILESCCOc1ccccc1-c1nc2c(C(=O)Cc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C24H19F3N2O4S/c1-2-33-21-12-4-3-9-18(21)23-28-19-11-6-10-17(22(19)29-23)20(30)14-15-7-5-8-16(13-15)34(31,32)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,29)
InChIKeyJJAZAULDFXZQAM-UHFFFAOYSA-N
XLogP5.35
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3,5,6-tetrafluoro-4-(2-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 88582993
N-(1H-benzimidazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 172469586
2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 56593295
2-ethoxy-N-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 90011188
1-[1-[2-(2-aminoethyl)-1H-benzimidazol-4-yl]propoxy]thioxanthen-9-one
CID 123903840
2-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 21986463
1-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 24757991
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 24758694
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 24758814
6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
CID 24957976
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46939934
(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone (CID 158930990) is 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone is CCOc1ccccc1-c1nc2c(C(=O)Cc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1.
What is the InChIKey of 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is JJAZAULDFXZQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-2-33-21-12-4-3-9-18(21)23-28-19-11-6-10-17(22(19)29-23)20(30)14-15-7-5-8-16(13-15)34(31,32)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,29).
What are the key properties of 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone?
1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 488.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 158930990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).