2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide

C23H18F3N3O4S — CID 56593295

IUPAC2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCCOc1ccccc1-c1nc2c(C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C23H18F3N3O4S/c1-2-33-19-12-4-3-9-16(19)21-28-18-11-6-10-17(20(18)29-21)22(30)27-14-7-5-8-15(13-14)34(31,32)23(24,25)26/h3-13H,2H2,1H3,(H,27,30)(H,28,29)
InChIKeyNZNCPPMZUDTQKE-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.17
Rot. Bonds6

About 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide

2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 56593295) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID56593295
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCCOc1ccccc1-c1nc2c(C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1
InChIInChI=1S/C23H18F3N3O4S/c1-2-33-19-12-4-3-9-16(19)21-28-18-11-6-10-17(20(18)29-21)22(30)27-14-7-5-8-15(13-14)34(31,32)23(24,25)26/h3-13H,2H2,1H3,(H,27,30)(H,28,29)
InChIKeyNZNCPPMZUDTQKE-UHFFFAOYSA-N
XLogP5.17
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 56593295) is 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide is CCOc1ccccc1-c1nc2c(C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cccc2[nH]1.
What is the InChIKey of 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NZNCPPMZUDTQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-2-33-19-12-4-3-9-16(19)21-28-18-11-6-10-17(20(18)29-21)22(30)27-14-7-5-8-15(13-14)34(31,32)23(24,25)26/h3-13H,2H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide?
2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 56593295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).