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

C27H26F2N4O — CID 122186494

IUPAC3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C27H26F2N4O/c1-33(2)15-3-14-27(21-7-11-23(29)12-8-21)24-13-6-19(16-20(24)17-34-27)26-30-25(31-32-26)18-4-9-22(28)10-5-18/h4-13,16H,3,14-15,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1
InChIKeyVKCRGXTUZFSTLE-MHZLTWQESA-N
MW460.53 g/mol
LogP5.53
Rot. Bonds7

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

3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186494) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID122186494
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C27H26F2N4O/c1-33(2)15-3-14-27(21-7-11-23(29)12-8-21)24-13-6-19(16-20(24)17-34-27)26-30-25(31-32-26)18-4-9-22(28)10-5-18/h4-13,16H,3,14-15,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1
InChIKeyVKCRGXTUZFSTLE-MHZLTWQESA-N
XLogP5.53
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186494) is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is VKCRGXTUZFSTLE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-33(2)15-3-14-27(21-7-11-23(29)12-8-21)24-13-6-19(16-20(24)17-34-27)26-30-25(31-32-26)18-4-9-22(28)10-5-18/h4-13,16H,3,14-15,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[(1S)-1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 460.53 g/mol, XLogP of 5.53, 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-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).