3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine

C28H24F4N6 — CID 87584961

About 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine

3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine (PubChem CID 87584961) has the molecular formula C28H24F4N6 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine
• PubChem CID: 87584961
• Molecular Formula: C28H24F4N6
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine
• SMILES: CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3C(F)(F)F)nn2C)c1
• InChI: InChI=1S/C28H24F4N6/c1-3-15-8-11-22(29)20(12-15)24(23-14-16-13-17(33)9-10-18(16)25(34)35-23)27-36-26(37-38(27)2)19-6-4-5-7-21(19)28(30,31)32/h4-14,24H,3,33H2,1-2H3,(H2,34,35)
• InChIKey: NFZUMRLVWBWRHY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine?

The IUPAC name of 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine (CID 87584961) is 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine.

What is the SMILES notation for 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine?

The canonical SMILES for 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine is CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3C(F)(F)F)nn2C)c1.

What is the InChIKey of 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine?

The InChIKey is NFZUMRLVWBWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6/c1-3-15-8-11-22(29)20(12-15)24(23-14-16-13-17(33)9-10-18(16)25(34)35-23)27-36-26(37-38(27)2)19-6-4-5-7-21(19)28(30,31)32/h4-14,24H,3,33H2,1-2H3,(H2,34,35).

What are the key properties of 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine?

3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine has a molecular weight of 520.53 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-2-fluorophenyl)-[2-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 87584961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).