(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H22F3N3O3 — CID 86270574

About (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270574) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 86270574
• Molecular Formula: C21H22F3N3O3
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.16
• IUPAC Name: (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: CCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
• InChI: InChI=1S/C21H22F3N3O3/c1-3-29-16-6-4-12(2)26-19(16)20(28)27-11-13-8-15(27)17(9-13)30-18-7-5-14(10-25-18)21(22,23)24/h4-7,10,13,15,17H,3,8-9,11H2,1-2H3
• InChIKey: HBQVLSLDECXOPX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270574) is (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.

What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is HBQVLSLDECXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-29-16-6-4-12(2)26-19(16)20(28)27-11-13-8-15(27)17(9-13)30-18-7-5-14(10-25-18)21(22,23)24/h4-7,10,13,15,17H,3,8-9,11H2,1-2H3.

What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 421.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).