(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C26H24F4N4O3 — CID 126762714

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 126762714) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 126762714
• Molecular Formula: C26H24F4N4O3
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: COCC1C2CCC(C(Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1cccc(F)c1-c1ncccn1
• InChI: InChI=1S/C26H24F4N4O3/c1-36-14-20-15-6-8-19(21(12-15)37-22-9-7-16(13-33-22)26(28,29)30)34(20)25(35)17-4-2-5-18(27)23(17)24-31-10-3-11-32-24/h2-5,7,9-11,13,15,19-21H,6,8,12,14H2,1H3
• InChIKey: XTBBTFNFWRNMLO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 126762714) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is COCC1C2CCC(C(Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1cccc(F)c1-c1ncccn1.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is XTBBTFNFWRNMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-36-14-20-15-6-8-19(21(12-15)37-22-9-7-16(13-33-22)26(28,29)30)34(20)25(35)17-4-2-5-18(27)23(17)24-31-10-3-11-32-24/h2-5,7,9-11,13,15,19-21H,6,8,12,14H2,1H3.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 516.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 126762714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).