5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole

C101H72F16N16O18 — CID 159510154

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)c(C)c2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2C)cc2c(OCc3ncccn3)noc12.FC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1
InChIInChI=1S/2C21H16F3N3O4.C20H13F4N3O3.C20H14F3N3O4.C19H13F3N4O3/c1-12-8-14(30-21(22,23)24)4-5-15(12)13-9-16-19(17(10-13)28-2)31-27-20(16)29-11-18-25-6-3-7-26-18;1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-19(17(10-14)28-2)31-27-20(15)29-11-18-25-6-3-7-26-18;1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17;1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17;20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h2*3-10H,11H2,1-2H3;2-9H,10H2,1H3;2-10H,11H2,1H3;1-9H,10-11H2
InChIKeyMAMKUJFOWCUAIM-UHFFFAOYSA-N
MW2101.75 g/mol
LogP24.16
Rot. Bonds29

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole

5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole (PubChem CID 159510154) has the molecular formula C101H72F16N16O18 and a molecular weight of 2101.75 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
PubChem CID159510154
Molecular FormulaC101H72F16N16O18
Molecular Weight2101.75 g/mol
Exact Mass2100.50
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)c(C)c2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2C)cc2c(OCc3ncccn3)noc12.FC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1
InChIInChI=1S/2C21H16F3N3O4.C20H13F4N3O3.C20H14F3N3O4.C19H13F3N4O3/c1-12-8-14(30-21(22,23)24)4-5-15(12)13-9-16-19(17(10-13)28-2)31-27-20(16)29-11-18-25-6-3-7-26-18;1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-19(17(10-14)28-2)31-27-20(15)29-11-18-25-6-3-7-26-18;1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17;1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17;20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h2*3-10H,11H2,1-2H3;2-9H,10H2,1H3;2-10H,11H2,1H3;1-9H,10-11H2
InChIKeyMAMKUJFOWCUAIM-UHFFFAOYSA-N
XLogP24.16
TPSA391.93 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds29
Heavy Atoms151
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.75
LogP ≤ 524.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole (CID 159510154) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole is COc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)c(C)c2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3ncccn3)noc12.COc1cc(-c2ccc(OC(F)(F)F)cc2C)cc2c(OCc3ncccn3)noc12.FC(F)(F)COc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cn1.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
The InChIKey is MAMKUJFOWCUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16F3N3O4.C20H13F4N3O3.C20H14F3N3O4.C19H13F3N4O3/c1-12-8-14(30-21(22,23)24)4-5-15(12)13-9-16-19(17(10-13)28-2)31-27-20(16)29-11-18-25-6-3-7-26-18;1-12-8-13(4-5-16(12)30-21(22,23)24)14-9-15-19(17(10-14)28-2)31-27-20(15)29-11-18-25-6-3-7-26-18;1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17;1-27-16-10-13(12-3-5-14(6-4-12)29-20(21,22)23)9-15-18(16)30-26-19(15)28-11-17-24-7-2-8-25-17;20-19(21,22)11-28-17-5-3-13(9-25-17)12-2-4-15-14(8-12)18(26-29-15)27-10-16-23-6-1-7-24-16/h2*3-10H,11H2,1-2H3;2-9H,10H2,1H3;2-10H,11H2,1H3;1-9H,10-11H2.
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole?
5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole has a molecular weight of 2101.75 g/mol, XLogP of 24.16, 29 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole;7-methoxy-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-benzoxazole is sourced from PubChem (CID 159510154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).