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

C₄₄H₄₉F₈N₁₁O₃ — CID 161258789

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

(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 161258789) has the molecular formula C₄₄H₄₉F₈N₁₁O₃ and a molecular weight of 931.93 g/mol. Its IUPAC name is (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 161258789
• Molecular Formula: C₄₄H₄₉F₈N₁₁O₃
• Molecular Weight: 931.93 g/mol
• Exact Mass: 931.39
• IUPAC Name: (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: CC(C)n1nc(CC2[C@@H]3CC[C@H]2CN(C#N)C3)nc1Oc1ccc(F)c(C(F)(F)F)c1.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(F)c(C(F)(F)F)c3)n(C(C)C)n2)n1
• InChI: InChI=1S/C23H26F4N6O2.C21H23F4N5O/c1-12(2)33-22(34-16-6-7-19(24)18(8-16)23(25,26)27)29-20(30-33)9-17-14-4-5-15(17)11-32(10-14)21-28-13(3)31-35-21;1-12(2)30-20(31-15-5-6-18(22)17(7-15)21(23,24)25)27-19(28-30)8-16-13-3-4-14(16)10-29(9-13)11-26/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;5-7,12-14,16H,3-4,8-10H2,1-2H3/t14-,15+,17?;13-,14+,16?
• InChIKey: VCGWQTCUCHSKQJ-XGVJUIFLSA-N
• XLogP: 10.00
• TPSA: 149.07 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.93
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole?

The IUPAC name of (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (CID 161258789) is (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

What is the SMILES notation for (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole?

The canonical SMILES for (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is CC(C)n1nc(CC2[C@@H]3CC[C@H]2CN(C#N)C3)nc1Oc1ccc(F)c(C(F)(F)F)c1.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(F)c(C(F)(F)F)c3)n(C(C)C)n2)n1.

What is the InChIKey of (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole?

The InChIKey is VCGWQTCUCHSKQJ-XGVJUIFLSA-N. The full InChI is InChI=1S/C23H26F4N6O2.C21H23F4N5O/c1-12(2)33-22(34-16-6-7-19(24)18(8-16)23(25,26)27)29-20(30-33)9-17-14-4-5-15(17)11-32(10-14)21-28-13(3)31-35-21;1-12(2)30-20(31-15-5-6-18(22)17(7-15)21(23,24)25)27-19(28-30)8-16-13-3-4-14(16)10-29(9-13)11-26/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;5-7,12-14,16H,3-4,8-10H2,1-2H3/t14-,15+,17?;13-,14+,16?.

What are the key properties of (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole?

(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 931.93 g/mol, XLogP of 10.00, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octane-3-carbonitrile;5-[(1R,5S)-8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 161258789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161258789 — identifiers, structure, computed properties (public domain)

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