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

C19H17F3N2O4 — CID 58746007

IUPAC4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@H](CO)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,13-14,25H,6,8H2,1-2H3/t10-,13+,14-,17?,18?/m1/s1
InChIKeyDJVCQBWDWMIADT-YUAIOSLDSA-N
MW394.35 g/mol
LogP2.24
Rot. Bonds2

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

4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58746007) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58746007
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@H](CO)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,13-14,25H,6,8H2,1-2H3/t10-,13+,14-,17?,18?/m1/s1
InChIKeyDJVCQBWDWMIADT-YUAIOSLDSA-N
XLogP2.24
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-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-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58746007) is 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@H](CO)C(C)(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,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DJVCQBWDWMIADT-YUAIOSLDSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-17-6-10(8-25)18(2,28-17)14-13(17)15(26)24(16(14)27)11-4-3-9(7-23)12(5-11)19(20,21)22/h3-5,10,13-14,25H,6,8H2,1-2H3/t10-,13+,14-,17?,18?/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58746007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).