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

C27H25F3N6O — CID 11225909

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

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 11225909) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 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: 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: 11225909
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine
• SMILES: CCC(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
• InChI: InChI=1S/C27H25F3N6O/c1-2-22(31-16-15-18-9-4-3-5-10-18)23-14-8-11-19(32-23)17-37-25-21-13-7-6-12-20(21)24-33-34-26(27(28,29)30)36(24)35-25/h3-14,22,31H,2,15-17H2,1H3
• InChIKey: NODHTDVWAVGANT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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 N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine (CID 11225909) is 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 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 N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]propan-1-amine is CCC(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.

What is the InChIKey of 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 NODHTDVWAVGANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-2-22(31-16-15-18-9-4-3-5-10-18)23-14-8-11-19(32-23)17-37-25-21-13-7-6-12-20(21)24-33-34-26(27(28,29)30)36(24)35-25/h3-14,22,31H,2,15-17H2,1H3.

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

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 506.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 11225909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).