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

C28H27F3N6O — CID 11237720

About 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine

2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine (PubChem CID 11237720) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine.

Molecular Properties

• Compound Name: 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine
• PubChem CID: 11237720
• Molecular Formula: C28H27F3N6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine
• SMILES: CC(C)C(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
• InChI: InChI=1S/C28H27F3N6O/c1-18(2)24(32-16-15-19-9-4-3-5-10-19)23-14-8-11-20(33-23)17-38-26-22-13-7-6-12-21(22)25-34-35-27(28(29,30)31)37(25)36-26/h3-14,18,24,32H,15-17H2,1-2H3
• InChIKey: IASHEURKZFQDMZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine (CID 11237720) is 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine.

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

The canonical SMILES for 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine is CC(C)C(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.

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

The InChIKey is IASHEURKZFQDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-18(2)24(32-16-15-19-9-4-3-5-10-19)23-14-8-11-20(33-23)17-38-26-22-13-7-6-12-21(22)25-34-35-27(28(29,30)31)37(25)36-26/h3-14,18,24,32H,15-17H2,1-2H3.

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

2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine has a molecular weight of 520.56 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 11237720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).