3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C26H26FN3O — CID 138679113

IUPAC3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C26H26FN3O/c1-30(2)15-5-14-26(20-9-11-21(27)12-10-20)22-13-8-18(16-19(22)17-31-26)25-28-23-6-3-4-7-24(23)29-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,29)
InChIKeyYLKJORBKAUSTKB-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.48
Rot. Bonds6

About 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 138679113) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID138679113
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C26H26FN3O/c1-30(2)15-5-14-26(20-9-11-21(27)12-10-20)22-13-8-18(16-19(22)17-31-26)25-28-23-6-3-4-7-24(23)29-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,29)
InChIKeyYLKJORBKAUSTKB-UHFFFAOYSA-N
XLogP5.48
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 138679113) is 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3nc4ccccc4[nH]3)ccc21.
What is the InChIKey of 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is YLKJORBKAUSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-30(2)15-5-14-26(20-9-11-21(27)12-10-20)22-13-8-18(16-19(22)17-31-26)25-28-23-6-3-4-7-24(23)29-25/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 415.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-benzimidazol-2-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138679113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).