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

C20H19F3N2O4 — CID 59636040

IUPAC4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C[C@@]2(C)O[C@]1(CCO)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H19F3N2O4/c1-10-8-18(2)14-15(19(10,29-18)5-6-26)17(28)25(16(14)27)12-4-3-11(9-24)13(7-12)20(21,22)23/h3-4,7,10,14-15,26H,5-6,8H2,1-2H3/t10-,14+,15-,18+,19-/m0/s1
InChIKeyUVAKIEOOEYERDB-MKBUGTKASA-N
MW408.38 g/mol
LogP2.63
Rot. Bonds3

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

4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59636040) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59636040
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C[C@@]2(C)O[C@]1(CCO)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H19F3N2O4/c1-10-8-18(2)14-15(19(10,29-18)5-6-26)17(28)25(16(14)27)12-4-3-11(9-24)13(7-12)20(21,22)23/h3-4,7,10,14-15,26H,5-6,8H2,1-2H3/t10-,14+,15-,18+,19-/m0/s1
InChIKeyUVAKIEOOEYERDB-MKBUGTKASA-N
XLogP2.63
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 59636040) is 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1C[C@@]2(C)O[C@]1(CCO)[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,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UVAKIEOOEYERDB-MKBUGTKASA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-10-8-18(2)14-15(19(10,29-18)5-6-26)17(28)25(16(14)27)12-4-3-11(9-24)13(7-12)20(21,22)23/h3-4,7,10,14-15,26H,5-6,8H2,1-2H3/t10-,14+,15-,18+,19-/m0/s1.
What are the key properties of 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 408.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,5S,7R,7aS)-4-(2-hydroxyethyl)-5,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59636040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).