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

C26H23F3N6O2 — CID 11272151

IUPAC2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
SMILESCOc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIInChI=1S/C26H23F3N6O2/c1-36-20-9-4-6-17(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/h2-11,14,30H,12-13,15-16H2,1H3
InChIKeyGTTSZVTUEOZDQF-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.61
Rot. Bonds9

About 2-(3-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 11272151) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 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 Name2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
PubChem CID11272151
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name2-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
SMILESCOc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIInChI=1S/C26H23F3N6O2/c1-36-20-9-4-6-17(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/h2-11,14,30H,12-13,15-16H2,1H3
InChIKeyGTTSZVTUEOZDQF-UHFFFAOYSA-N
XLogP4.61
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(3-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (CID 11272151) is 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-(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-(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.
What is the InChIKey of 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 GTTSZVTUEOZDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-36-20-9-4-6-17(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/h2-11,14,30H,12-13,15-16H2,1H3.
What are the key properties of 2-(3-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 508.50 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11272151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).