4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C26H33F3N2O4Si — CID 59635935

IUPAC4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1C[C@]2(CCO[Si](C)(C)C(C)(C)C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H33F3N2O4Si/c1-15-13-25(10-11-34-36(6,7)23(2,3)4)20-19(24(15,5)35-25)21(32)31(22(20)33)17-9-8-16(14-30)18(12-17)26(27,28)29/h8-9,12,15,19-20H,10-11,13H2,1-7H3/t15-,19-,20+,24-,25+/m1/s1
InChIKeyOOWIALLKRDMOCS-CQVROGSDSA-N
MW522.64 g/mol
LogP5.66
Rot. Bonds5

About 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635935) has the molecular formula C26H33F3N2O4Si and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635935
Molecular FormulaC26H33F3N2O4Si
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1C[C@]2(CCO[Si](C)(C)C(C)(C)C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H33F3N2O4Si/c1-15-13-25(10-11-34-36(6,7)23(2,3)4)20-19(24(15,5)35-25)21(32)31(22(20)33)17-9-8-16(14-30)18(12-17)26(27,28)29/h8-9,12,15,19-20H,10-11,13H2,1-7H3/t15-,19-,20+,24-,25+/m1/s1
InChIKeyOOWIALLKRDMOCS-CQVROGSDSA-N
XLogP5.66
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 59635935) is 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1C[C@]2(CCO[Si](C)(C)C(C)(C)C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OOWIALLKRDMOCS-CQVROGSDSA-N. The full InChI is InChI=1S/C26H33F3N2O4Si/c1-15-13-25(10-11-34-36(6,7)23(2,3)4)20-19(24(15,5)35-25)21(32)31(22(20)33)17-9-8-16(14-30)18(12-17)26(27,28)29/h8-9,12,15,19-20H,10-11,13H2,1-7H3/t15-,19-,20+,24-,25+/m1/s1.
What are the key properties of 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 522.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,5R,7R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,5-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59635935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).