2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine

C52H46F6N12O4 — CID 158109083

About 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine

2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 158109083) has the molecular formula C52H46F6N12O4 and a molecular weight of 1017.01 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
• PubChem CID: 158109083
• Molecular Formula: C52H46F6N12O4
• Molecular Weight: 1017.01 g/mol
• Exact Mass: 1016.37
• IUPAC Name: 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
• SMILES: COc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1.COc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
• InChI: InChI=1S/2C26H23F3N6O2/c1-36-22-12-5-2-7-17(22)13-14-30-15-18-8-6-9-19(31-18)16-37-24-21-11-4-3-10-20(21)23-32-33-25(26(27,28)29)35(23)34-24;1-36-20-9-4-6-17(14-20)12-13-30-15-18-7-5-8-19(31-18)16-37-24-22-11-3-2-10-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3;2-11,14,30H,12-13,15-16H2,1H3
• InChIKey: FQESCXLESMNJKG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 172.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.01
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The IUPAC name of 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (CID 158109083) is 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine.

What is the SMILES notation for 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The canonical SMILES for 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine is COc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1.COc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.

What is the InChIKey of 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The InChIKey is FQESCXLESMNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23F3N6O2/c1-36-22-12-5-2-7-17(22)13-14-30-15-18-8-6-9-19(31-18)16-37-24-21-11-4-3-10-20(21)23-32-33-25(26(27,28)29)35(23)34-24;1-36-20-9-4-6-17(14-20)12-13-30-15-18-7-5-8-19(31-18)16-37-24-22-11-3-2-10-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3;2-11,14,30H,12-13,15-16H2,1H3.

What are the key properties of 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 1017.01 g/mol, XLogP of 9.22, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 158109083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).