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

C27H27FN4O — CID 122186374

IUPAC3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C27H27FN4O/c1-32(2)16-6-15-27(22-10-12-23(28)13-11-22)24-14-9-20(17-21(24)18-33-27)26-29-25(30-31-26)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyYROZWZOKDHSLRF-MHZLTWQESA-N
MW442.54 g/mol
LogP5.39
Rot. Bonds7

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

3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186374) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID122186374
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C27H27FN4O/c1-32(2)16-6-15-27(22-10-12-23(28)13-11-22)24-14-9-20(17-21(24)18-33-27)26-29-25(30-31-26)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyYROZWZOKDHSLRF-MHZLTWQESA-N
XLogP5.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186374) is 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4)n3)ccc21.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is YROZWZOKDHSLRF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN4O/c1-32(2)16-6-15-27(22-10-12-23(28)13-11-22)24-14-9-20(17-21(24)18-33-27)26-29-25(30-31-26)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3,(H,29,30,31)/t27-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 442.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).