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

C32H35F3N2O5Si — CID 59635870

IUPAC4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@@](COCc3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C32H35F3N2O5Si/c1-29(2,3)43(4,5)41-16-15-30-13-14-31(42-30,20-40-19-21-9-7-6-8-10-21)26-25(30)27(38)37(28(26)39)23-12-11-22(18-36)24(17-23)32(33,34)35/h6-14,17,25-26H,15-16,19-20H2,1-5H3/t25-,26+,30+,31-/m0/s1
InChIKeyCHOQOXVVYFDUNQ-ZBKRMGPDSA-N
MW612.72 g/mol
LogP6.39
Rot. Bonds9

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

4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635870) has the molecular formula C32H35F3N2O5Si and a molecular weight of 612.72 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635870
Molecular FormulaC32H35F3N2O5Si
Molecular Weight612.72 g/mol
Exact Mass612.23
IUPAC Name4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@@](COCc3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C32H35F3N2O5Si/c1-29(2,3)43(4,5)41-16-15-30-13-14-31(42-30,20-40-19-21-9-7-6-8-10-21)26-25(30)27(38)37(28(26)39)23-12-11-22(18-36)24(17-23)32(33,34)35/h6-14,17,25-26H,15-16,19-20H2,1-5H3/t25-,26+,30+,31-/m0/s1
InChIKeyCHOQOXVVYFDUNQ-ZBKRMGPDSA-N
XLogP6.39
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 59635870) is 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@@](COCc3ccccc3)(O1)[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-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CHOQOXVVYFDUNQ-ZBKRMGPDSA-N. The full InChI is InChI=1S/C32H35F3N2O5Si/c1-29(2,3)43(4,5)41-16-15-30-13-14-31(42-30,20-40-19-21-9-7-6-8-10-21)26-25(30)27(38)37(28(26)39)23-12-11-22(18-36)24(17-23)32(33,34)35/h6-14,17,25-26H,15-16,19-20H2,1-5H3/t25-,26+,30+,31-/m0/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 612.72 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59635870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).