3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 158619594

IUPAC3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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)nc1Oc1cc(C(F)(F)F)ccc1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(C(F)(F)F)ccc3F)n(C(C)C)n2)o1
InChIInChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-19-8-16(23(25,26)27)6-7-18(19)24)28-20(31-33)9-17-14-4-5-15(17)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-9-5-7(12(15,16)17)3-4-8(9)14/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;
InChIKeyHXVHHGVCUNPLSD-QVLMFNNZSA-N
MW862.62 g/mol
LogP9.78
Rot. Bonds9

About 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 158619594) has the molecular formula C35H36BrF8N9O3 and a molecular weight of 862.62 g/mol. Its IUPAC name is 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 CID158619594
Molecular FormulaC35H36BrF8N9O3
Molecular Weight862.62 g/mol
Exact Mass861.20
IUPAC Name3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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)nc1Oc1cc(C(F)(F)F)ccc1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(C(F)(F)F)ccc3F)n(C(C)C)n2)o1
InChIInChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-19-8-16(23(25,26)27)6-7-18(19)24)28-20(31-33)9-17-14-4-5-15(17)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-9-5-7(12(15,16)17)3-4-8(9)14/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;
InChIKeyHXVHHGVCUNPLSD-QVLMFNNZSA-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

Analyze 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 158619594) is 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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)nc1Oc1cc(C(F)(F)F)ccc1F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(C(F)(F)F)ccc3F)n(C(C)C)n2)o1.
What is the InChIKey of 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 HXVHHGVCUNPLSD-QVLMFNNZSA-N. The full InChI is InChI=1S/C23H26F4N6O2.C12H10BrF4N3O/c1-12(2)33-21(35-19-8-16(23(25,26)27)6-7-18(19)24)28-20(31-33)9-17-14-4-5-15(17)11-32(10-14)22-30-29-13(3)34-22;1-6(2)20-11(18-10(13)19-20)21-9-5-7(12(15,16)17)3-4-8(9)14/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;.
What are the key properties of 3-bromo-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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-5-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-[(1S,5R)-8-[[5-[2-fluoro-5-(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 158619594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).