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

C18H16F3N3O3 — CID 122192284

IUPAC4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@@](C)(C[C@H]1N)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16+,17+/m1/s1
InChIKeyVFUCBEFCRWHXPY-YEJOONJESA-N
MW379.34 g/mol
LogP1.96
Rot. Bonds1

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

4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 122192284) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID122192284
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@@](C)(C[C@H]1N)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16+,17+/m1/s1
InChIKeyVFUCBEFCRWHXPY-YEJOONJESA-N
XLogP1.96
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 122192284) is 4-[(3aR,4R,5R,7S,7aS)-5-amino-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-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@@](C)(C[C@H]1N)[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,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VFUCBEFCRWHXPY-YEJOONJESA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-16-6-11(23)17(2,27-16)13-12(16)14(25)24(15(13)26)9-4-3-8(7-22)10(5-9)18(19,20)21/h3-5,11-13H,6,23H2,1-2H3/t11-,12-,13+,16+,17+/m1/s1.
What are the key properties of 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 379.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,5R,7S,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122192284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).