3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole

C41H39BrF8N10O4 — CID 157211344

About 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole

3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole (PubChem CID 157211344) has the molecular formula C41H39BrF8N10O4 and a molecular weight of 967.72 g/mol. Its IUPAC name is 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole.

Molecular Properties

• Compound Name: 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
• PubChem CID: 157211344
• Molecular Formula: C41H39BrF8N10O4
• Molecular Weight: 967.72 g/mol
• Exact Mass: 966.22
• IUPAC Name: 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
• SMILES: C.COc1nc(C2=NC(c3ccc(C(F)(F)F)c(F)c3)CON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3ccc(C(F)(F)F)c(F)c3)CON2)ccc1Br.Cc1cnc[nH]1
• InChI: InChI=1S/C20H17F4N5O2.C16H12BrF4N3O2.C4H6N2.CH4/c1-11-8-29(10-25-11)17-6-5-15(27-19(17)30-2)18-26-16(9-31-28-18)12-3-4-13(14(21)7-12)20(22,23)24;1-25-15-10(17)4-5-12(23-15)14-22-13(7-26-24-14)8-2-3-9(11(18)6-8)16(19,20)21;1-4-2-5-3-6-4;/h3-8,10,16H,9H2,1-2H3,(H,26,28);2-6,13H,7H2,1H3,(H,22,24);2-3H,1H3,(H,5,6);1H4
• InChIKey: ARXPJBLSMPMJRM-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 157.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.72
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The IUPAC name of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole (CID 157211344) is 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole.

What is the SMILES notation for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The canonical SMILES for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole is C.COc1nc(C2=NC(c3ccc(C(F)(F)F)c(F)c3)CON2)ccc1-n1cnc(C)c1.COc1nc(C2=NC(c3ccc(C(F)(F)F)c(F)c3)CON2)ccc1Br.Cc1cnc[nH]1.

What is the InChIKey of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The InChIKey is ARXPJBLSMPMJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2.C16H12BrF4N3O2.C4H6N2.CH4/c1-11-8-29(10-25-11)17-6-5-15(27-19(17)30-2)18-26-16(9-31-28-18)12-3-4-13(14(21)7-12)20(22,23)24;1-25-15-10(17)4-5-12(23-15)14-22-13(7-26-24-14)8-2-3-9(11(18)6-8)16(19,20)21;1-4-2-5-3-6-4;/h3-8,10,16H,9H2,1-2H3,(H,26,28);2-6,13H,7H2,1H3,(H,22,24);2-3H,1H3,(H,5,6);1H4.

What are the key properties of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole has a molecular weight of 967.72 g/mol, XLogP of 9.15, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-1,2,4-oxadiazine;5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole is sourced from PubChem (CID 157211344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).