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

C26H26FN3O — CID 138679116

IUPAC3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nc[nH]c4c3)ccc21
InChIInChI=1S/C26H26FN3O/c1-30(2)13-3-12-26(21-6-8-22(27)9-7-21)23-10-4-18(14-20(23)16-31-26)19-5-11-24-25(15-19)29-17-28-24/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,28,29)
InChIKeyNGKBSPKKYPXKRS-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.48
Rot. Bonds6

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

3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 138679116) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID138679116
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nc[nH]c4c3)ccc21
InChIInChI=1S/C26H26FN3O/c1-30(2)13-3-12-26(21-6-8-22(27)9-7-21)23-10-4-18(14-20(23)16-31-26)19-5-11-24-25(15-19)29-17-28-24/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,28,29)
InChIKeyNGKBSPKKYPXKRS-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-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 138679116) is 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc4nc[nH]c4c3)ccc21.
What is the InChIKey of 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is NGKBSPKKYPXKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-30(2)13-3-12-26(21-6-8-22(27)9-7-21)23-10-4-18(14-20(23)16-31-26)19-5-11-24-25(15-19)29-17-28-24/h4-11,14-15,17H,3,12-13,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(3H-benzimidazol-5-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-(3H-benzimidazol-5-yl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).