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

C27H26F2N4O — CID 122186492

About 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-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-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186492) 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-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 122186492
• Molecular Formula: C27H26F2N4O
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4F)n3)ccc21
• InChI: InChI=1S/C27H26F2N4O/c1-33(2)15-5-14-27(20-9-11-21(28)12-10-20)23-13-8-18(16-19(23)17-34-27)25-30-26(32-31-25)22-6-3-4-7-24(22)29/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1
• InChIKey: HTUVXWIELTWJPX-MHZLTWQESA-N
• XLogP: 5.53
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-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-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186492) is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-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-(2-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-(2-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(-c4ccccc4F)n3)ccc21.

What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?

The InChIKey is HTUVXWIELTWJPX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-33(2)15-5-14-27(20-9-11-21(28)12-10-20)23-13-8-18(16-19(23)17-34-27)25-30-26(32-31-25)22-6-3-4-7-24(22)29/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1.

What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-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-(2-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-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).