2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid

C23H18F3N3O4 — CID 117074798

IUPAC2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O2.C2HF3O2/c1-13-2-5-18-19(10-13)25-12-20(26-18)21-23-16-4-3-15(11-17(16)24-21)14-6-8-22-9-7-14;3-2(4,5)1(6)7/h2-11,20H,12H2,1H3,(H,23,24);(H,6,7)
InChIKeySDHYTGCNGFDNRB-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.08
Rot. Bonds2

About 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 117074798) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID117074798
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O2.C2HF3O2/c1-13-2-5-18-19(10-13)25-12-20(26-18)21-23-16-4-3-15(11-17(16)24-21)14-6-8-22-9-7-14;3-2(4,5)1(6)7/h2-11,20H,12H2,1H3,(H,23,24);(H,6,7)
InChIKeySDHYTGCNGFDNRB-UHFFFAOYSA-N
XLogP5.08
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 117074798) is 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)OCC(c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is SDHYTGCNGFDNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.C2HF3O2/c1-13-2-5-18-19(10-13)25-12-20(26-18)21-23-16-4-3-15(11-17(16)24-21)14-6-8-22-9-7-14;3-2(4,5)1(6)7/h2-11,20H,12H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).