2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole

C21H14F3N3O2 — CID 46881887

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1cc2[nH]c(C3COc4ccccc4O3)nc2cc1-c1ccncc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)14-10-16-15(9-13(14)12-5-7-25-8-6-12)26-20(27-16)19-11-28-17-3-1-2-4-18(17)29-19/h1-10,19H,11H2,(H,26,27)
InChIKeyJQYWHCXCJACQAC-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.16
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 46881887) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID46881887
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1cc2[nH]c(C3COc4ccccc4O3)nc2cc1-c1ccncc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)14-10-16-15(9-13(14)12-5-7-25-8-6-12)26-20(27-16)19-11-28-17-3-1-2-4-18(17)29-19/h1-10,19H,11H2,(H,26,27)
InChIKeyJQYWHCXCJACQAC-UHFFFAOYSA-N
XLogP5.16
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-1H-benzimidazole
CID 44128498
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1-(2-phenylethyl)-6-pyridin-4-ylbenzimidazole
CID 44128683
4-[2-[2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazol-1-yl]ethyl]morpholine
CID 44128684
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1-(2-methoxyethyl)-6-pyridin-4-ylbenzimidazole
CID 44128685
1-Benzyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-ylbenzimidazole
CID 44128687
4-(2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44562686
2-(chroman-3-yl)-6-(pyridin-4-yl)-1H-benzo[d]imidazole
CID 44563186
4-(2-(chroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563187
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-6-pyridin-4-yl-1H-benzimidazole
CID 46881886
2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-5-pyridin-4-yl-1H-benzimidazole
CID 46881928
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole
CID 46881929

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole (CID 46881887) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole is FC(F)(F)c1cc2[nH]c(C3COc4ccccc4O3)nc2cc1-c1ccncc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is JQYWHCXCJACQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)14-10-16-15(9-13(14)12-5-7-25-8-6-12)26-20(27-16)19-11-28-17-3-1-2-4-18(17)29-19/h1-10,19H,11H2,(H,26,27).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 397.36 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 46881887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).