4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H15F3N2O4 — CID 23397918

IUPAC4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C=C[C@](CCO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,13-14,25H,6-7H2,1H3/t13-,14+,17-,18-/m1/s1
InChIKeyKGVWCCPICDSZTC-LTCOOKNTSA-N
MW392.33 g/mol
LogP2.16
Rot. Bonds3

About 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 23397918) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID23397918
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C=C[C@](CCO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,13-14,25H,6-7H2,1H3/t13-,14+,17-,18-/m1/s1
InChIKeyKGVWCCPICDSZTC-LTCOOKNTSA-N
XLogP2.16
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 23397918) is 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C=C[C@](CCO)(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-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KGVWCCPICDSZTC-LTCOOKNTSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,13-14,25H,6-7H2,1H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 392.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 23397918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).