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

C28H29FN4O — CID 122186486

About 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186486) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 122186486
• Molecular Formula: C28H29FN4O
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.23
• IUPAC Name: 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• SMILES: Cc1ccccc1-c1nc(-c2ccc3c(c2)CO[C@@]3(CCCN(C)C)c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C28H29FN4O/c1-19-7-4-5-8-24(19)27-30-26(31-32-27)20-9-14-25-21(17-20)18-34-28(25,15-6-16-33(2)3)22-10-12-23(29)13-11-22/h4-5,7-14,17H,6,15-16,18H2,1-3H3,(H,30,31,32)/t28-/m0/s1
• InChIKey: UODQXXGSEDHXMT-NDEPHWFRSA-N
• XLogP: 5.70
• 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	456.57
LogP ≤ 5	5.70
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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186486) is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is Cc1ccccc1-c1nc(-c2ccc3c(c2)CO[C@@]3(CCCN(C)C)c2ccc(F)cc2)n[nH]1.

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

The InChIKey is UODQXXGSEDHXMT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-19-7-4-5-8-24(19)27-30-26(31-32-27)20-9-14-25-21(17-20)18-34-28(25,15-6-16-33(2)3)22-10-12-23(29)13-11-22/h4-5,7-14,17H,6,15-16,18H2,1-3H3,(H,30,31,32)/t28-/m0/s1.

What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 456.57 g/mol, XLogP of 5.70, 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-methylphenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).