3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

C36H32F4N6O3 — CID 68816180

About 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 68816180) has the molecular formula C36H32F4N6O3 and a molecular weight of 672.68 g/mol. Its IUPAC name is 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 68816180
• Molecular Formula: C36H32F4N6O3
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.25
• IUPAC Name: 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c(F)cc1OCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H31FN6O.C2HF3O2/c1-3-22-17-27(28(35)19-30(22)42-20-21-10-6-4-7-11-21)31(29-18-24-16-25(36)14-15-26(24)32(37)38-29)34-39-33(40-41(34)2)23-12-8-5-9-13-23;3-2(4,5)1(6)7/h4-19,31H,3,20,36H2,1-2H3,(H2,37,38);(H,6,7)
• InChIKey: NDRDYYMZMJBCAD-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 68816180) is 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCc1cc(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c(F)cc1OCc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is NDRDYYMZMJBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O.C2HF3O2/c1-3-22-17-27(28(35)19-30(22)42-20-21-10-6-4-7-11-21)31(29-18-24-16-25(36)14-15-26(24)32(37)38-29)34-39-33(40-41(34)2)23-12-8-5-9-13-23;3-2(4,5)1(6)7/h4-19,31H,3,20,36H2,1-2H3,(H2,37,38);(H,6,7).

What are the key properties of 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?

3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 672.68 g/mol, XLogP of 7.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-2-fluoro-4-phenylmethoxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68816180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).