1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid

C20H17FN4O2 — CID 22380185

IUPAC1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(Cn2ccnc2-c2cccc(F)c2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H17FN4O2/c1-2-25-17-7-6-14(20(26)27)11-16(17)23-18(25)12-24-9-8-22-19(24)13-4-3-5-15(21)10-13/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyJJEKDDBNBXCRMW-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.81
Rot. Bonds5

About 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 22380185) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID22380185
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(Cn2ccnc2-c2cccc(F)c2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H17FN4O2/c1-2-25-17-7-6-14(20(26)27)11-16(17)23-18(25)12-24-9-8-22-19(24)13-4-3-5-15(21)10-13/h3-11H,2,12H2,1H3,(H,26,27)
InChIKeyJJEKDDBNBXCRMW-UHFFFAOYSA-N
XLogP3.81
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 22380185) is 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid is CCn1c(Cn2ccnc2-c2cccc(F)c2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JJEKDDBNBXCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-2-25-17-7-6-14(20(26)27)11-16(17)23-18(25)12-24-9-8-22-19(24)13-4-3-5-15(21)10-13/h3-11H,2,12H2,1H3,(H,26,27).
What are the key properties of 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22380185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).