4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

C24H21F3N2O3SSi — CID 69268333

About 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69268333) has the molecular formula C24H21F3N2O3SSi and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 69268333
• Molecular Formula: C24H21F3N2O3SSi
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.10
• IUPAC Name: 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[Si](C)(c1ccccc1)[C@@H]1[C@@H]2C=C[C@H]1[C@@H]1[C@H]2C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)S1(=O)=O
• InChI: InChI=1S/C24H21F3N2O3SSi/c1-34(2,16-6-4-3-5-7-16)22-17-10-11-18(22)21-20(17)23(30)29(33(21,31)32)15-9-8-14(13-28)19(12-15)24(25,26)27/h3-12,17-18,20-22H,1-2H3/t17-,18+,20+,21-,22-/m1/s1
• InChIKey: WGDSCLMBNRAAMC-OCFWJZSCSA-N
• XLogP: 4.04
• TPSA: 78.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 69268333) is 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is C[Si](C)(c1ccccc1)[C@@H]1[C@@H]2C=C[C@H]1[C@@H]1[C@H]2C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)S1(=O)=O.

What is the InChIKey of 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is WGDSCLMBNRAAMC-OCFWJZSCSA-N. The full InChI is InChI=1S/C24H21F3N2O3SSi/c1-34(2,16-6-4-3-5-7-16)22-17-10-11-18(22)21-20(17)23(30)29(33(21,31)32)15-9-8-14(13-28)19(12-15)24(25,26)27/h3-12,17-18,20-22H,1-2H3/t17-,18+,20+,21-,22-/m1/s1.

What are the key properties of 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 502.59 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,6R,7R,10R)-10-[dimethyl(phenyl)silyl]-3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69268333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).