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

C25H20F3N3O6 — CID 58757287

IUPAC4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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]1COc1ccc3c(n1)OCO3)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,18-19H,8,10-11H2,1-2H3/t13-,18+,19-,23+,24-/m0/s1
InChIKeyWBORGEQNESMTIU-LVBPMBAGSA-N
MW515.44 g/mol
LogP3.45
Rot. Bonds4

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

4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58757287) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-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)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58757287
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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]1COc1ccc3c(n1)OCO3)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,18-19H,8,10-11H2,1-2H3/t13-,18+,19-,23+,24-/m0/s1
InChIKeyWBORGEQNESMTIU-LVBPMBAGSA-N
XLogP3.45
TPSA110.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58757287) is 4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-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]1COc1ccc3c(n1)OCO3)[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)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WBORGEQNESMTIU-LVBPMBAGSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,18-19H,8,10-11H2,1-2H3/t13-,18+,19-,23+,24-/m0/s1.
What are the key properties of 4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 515.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58757287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).