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

C24H27F3N2O4Si — CID 59636071

IUPAC4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C24H27F3N2O4Si/c1-22(2,3)34(4,5)32-11-10-23-9-8-17(33-23)18-19(23)21(31)29(20(18)30)15-7-6-14(13-28)16(12-15)24(25,26)27/h6-9,12,17-19H,10-11H2,1-5H3/t17-,18+,19-,23+/m0/s1
InChIKeyLZYXMSVNXNUDDH-QPXQOZNCSA-N
MW492.57 g/mol
LogP4.80
Rot. Bonds5

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

4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59636071) has the molecular formula C24H27F3N2O4Si and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59636071
Molecular FormulaC24H27F3N2O4Si
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C24H27F3N2O4Si/c1-22(2,3)34(4,5)32-11-10-23-9-8-17(33-23)18-19(23)21(31)29(20(18)30)15-7-6-14(13-28)16(12-15)24(25,26)27/h6-9,12,17-19H,10-11H2,1-5H3/t17-,18+,19-,23+/m0/s1
InChIKeyLZYXMSVNXNUDDH-QPXQOZNCSA-N
XLogP4.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 59636071) is 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)OCC[C@@]12C=C[C@H](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-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LZYXMSVNXNUDDH-QPXQOZNCSA-N. The full InChI is InChI=1S/C24H27F3N2O4Si/c1-22(2,3)34(4,5)32-11-10-23-9-8-17(33-23)18-19(23)21(31)29(20(18)30)15-7-6-14(13-28)16(12-15)24(25,26)27/h6-9,12,17-19H,10-11H2,1-5H3/t17-,18+,19-,23+/m0/s1.
What are the key properties of 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 492.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7S,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59636071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).