2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile

C37H41F3N6O6Si — CID 169227540

About 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile

2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile (PubChem CID 169227540) has the molecular formula C37H41F3N6O6Si and a molecular weight of 750.85 g/mol. Its IUPAC name is 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile
• PubChem CID: 169227540
• Molecular Formula: C37H41F3N6O6Si
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.28
• IUPAC Name: 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1c(=O)c(C#N)nn(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)c1=O
• InChI: InChI=1S/C37H41F3N6O6Si/c1-53(2,3)17-16-49-22-44-35(47)31(20-41)42-46(36(44)48)25-12-10-24(11-13-25)45-26-14-15-27(45)19-28(18-26)50-21-30-33(43-52-34(30)23-8-9-23)29-6-4-5-7-32(29)51-37(38,39)40/h4-7,10-13,23,26-28H,8-9,14-19,21-22H2,1-3H3
• InChIKey: NIAOBVSBNVBQOP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 137.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile (CID 169227540) is 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile is C[Si](C)(C)CCOCn1c(=O)c(C#N)nn(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)c1=O.

What is the InChIKey of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile?

The InChIKey is NIAOBVSBNVBQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6O6Si/c1-53(2,3)17-16-49-22-44-35(47)31(20-41)42-46(36(44)48)25-12-10-24(11-13-25)45-26-14-15-27(45)19-28(18-26)50-21-30-33(43-52-34(30)23-8-9-23)29-6-4-5-7-32(29)51-37(38,39)40/h4-7,10-13,23,26-28H,8-9,14-19,21-22H2,1-3H3.

What are the key properties of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile?

2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile has a molecular weight of 750.85 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 169227540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).