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

C28H28F2N4 — CID 155523160

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

3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 155523160) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 155523160
• Molecular Formula: C28H28F2N4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3n[nH]c(-c4ccccc4F)n3)ccc21
• InChI: InChI=1S/C28H28F2N4/c1-34(2)17-5-15-28(21-9-11-22(29)12-10-21)16-14-19-18-20(8-13-24(19)28)26-31-27(33-32-26)23-6-3-4-7-25(23)30/h3-4,6-13,18H,5,14-17H2,1-2H3,(H,31,32,33)
• InChIKey: JCTVZJHXFGVXNT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (CID 155523160) is 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3n[nH]c(-c4ccccc4F)n3)ccc21.

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

The InChIKey is JCTVZJHXFGVXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-34(2)17-5-15-28(21-9-11-22(29)12-10-21)16-14-19-18-20(8-13-24(19)28)26-31-27(33-32-26)23-6-3-4-7-25(23)30/h3-4,6-13,18H,5,14-17H2,1-2H3,(H,31,32,33).

What are the key properties of 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?

3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 458.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-fluorophenyl)-5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 155523160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).