3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine

C45H48BrF8N13O2 — CID 157199156

About 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine

3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 157199156) has the molecular formula C45H48BrF8N13O2 and a molecular weight of 1034.86 g/mol. Its IUPAC name is 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
• PubChem CID: 157199156
• Molecular Formula: C45H48BrF8N13O2
• Molecular Weight: 1034.86 g/mol
• Exact Mass: 1033.31
• IUPAC Name: 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
• SMILES: Cc1cc(N2CC3CCC(C2)C3Cc2nc(Oc3ccc(F)c(C(F)(F)F)c3)n(C)n2)ncn1.Cc1cc(N2CC3CCC(C2)C3N)ncn1.Cn1nc(Br)nc1Oc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H24F4N6O.C12H18N4.C10H6BrF4N3O/c1-13-7-21(29-12-28-13)33-10-14-3-4-15(11-33)17(14)9-20-30-22(32(2)31-20)34-16-5-6-19(24)18(8-16)23(25,26)27;1-8-4-11(15-7-14-8)16-5-9-2-3-10(6-16)12(9)13;1-18-9(16-8(11)17-18)19-5-2-3-7(12)6(4-5)10(13,14)15/h5-8,12,14-15,17H,3-4,9-11H2,1-2H3;4,7,9-10,12H,2-3,5-6,13H2,1H3;2-4H,1H3
• InChIKey: AQPFYFHUJWQROQ-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 163.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.86
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The IUPAC name of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine (CID 157199156) is 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine.

What is the SMILES notation for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The canonical SMILES for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine is Cc1cc(N2CC3CCC(C2)C3Cc2nc(Oc3ccc(F)c(C(F)(F)F)c3)n(C)n2)ncn1.Cc1cc(N2CC3CCC(C2)C3N)ncn1.Cn1nc(Br)nc1Oc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine?

The InChIKey is AQPFYFHUJWQROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N6O.C12H18N4.C10H6BrF4N3O/c1-13-7-21(29-12-28-13)33-10-14-3-4-15(11-33)17(14)9-20-30-22(32(2)31-20)34-16-5-6-19(24)18(8-16)23(25,26)27;1-8-4-11(15-7-14-8)16-5-9-2-3-10(6-16)12(9)13;1-18-9(16-8(11)17-18)19-5-2-3-7(12)6(4-5)10(13,14)15/h5-8,12,14-15,17H,3-4,9-11H2,1-2H3;4,7,9-10,12H,2-3,5-6,13H2,1H3;2-4H,1H3.

What are the key properties of 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine?

3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 1034.86 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 157199156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).