3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

C35H36BrF8N9O3 — CID 159544097

IUPAC3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCC(C)n1nc(Br)nc1Oc1cccc(C(F)(F)F)c1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3F)n(C(C)C)n2)o1
InChIInChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-18-6-4-5-17(20(18)24)23(25,26)27)28-19(31-33)9-16-14-7-8-15(16)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-8-5-3-4-7(9(8)14)12(15,16)17/h4-6,12,14-16H,7-11H2,1-3H3;3-6H,1-2H3/t14-,15+,16?;
InChIKeyMEORPSLJXRHRBA-JXMYBXCISA-N
MW862.62 g/mol
LogP9.78
Rot. Bonds9

About 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 159544097) has the molecular formula C35H36BrF8N9O3 and a molecular weight of 862.62 g/mol. Its IUPAC name is 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID159544097
Molecular FormulaC35H36BrF8N9O3
Molecular Weight862.62 g/mol
Exact Mass861.20
IUPAC Name3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCC(C)n1nc(Br)nc1Oc1cccc(C(F)(F)F)c1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3F)n(C(C)C)n2)o1
InChIInChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-18-6-4-5-17(20(18)24)23(25,26)27)28-19(31-33)9-16-14-7-8-15(16)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-8-5-3-4-7(9(8)14)12(15,16)17/h4-6,12,14-16H,7-11H2,1-3H3;3-6H,1-2H3/t14-,15+,16?;
InChIKeyMEORPSLJXRHRBA-JXMYBXCISA-N
XLogP9.78
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.62
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (CID 159544097) is 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is CC(C)n1nc(Br)nc1Oc1cccc(C(F)(F)F)c1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3F)n(C(C)C)n2)o1.
What is the InChIKey of 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is MEORPSLJXRHRBA-JXMYBXCISA-N. The full InChI is InChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-18-6-4-5-17(20(18)24)23(25,26)27)28-19(31-33)9-16-14-7-8-15(16)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-8-5-3-4-7(9(8)14)12(15,16)17/h4-6,12,14-16H,7-11H2,1-3H3;3-6H,1-2H3/t14-,15+,16?;.
What are the key properties of 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole?
3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 862.62 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 159544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).