5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C18H16F3N3O4 — CID 70917391

IUPAC5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCO[C@H]1C[C@]2(C)O[C@@]1(C)[C@@H]1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H16F3N3O4/c1-16-5-11(27-3)17(2,28-16)13-12(16)14(25)24(15(13)26)8-4-9(18(19,20)21)10(6-22)23-7-8/h4,7,11-13H,5H2,1-3H3/t11-,12+,13-,16-,17+/m0/s1
InChIKeyOAPQXSTWXUPQEN-LKFLVWNSSA-N
MW395.34 g/mol
LogP2.04
Rot. Bonds2

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

5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 70917391) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID70917391
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCO[C@H]1C[C@]2(C)O[C@@]1(C)[C@@H]1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H16F3N3O4/c1-16-5-11(27-3)17(2,28-16)13-12(16)14(25)24(15(13)26)8-4-9(18(19,20)21)10(6-22)23-7-8/h4,7,11-13H,5H2,1-3H3/t11-,12+,13-,16-,17+/m0/s1
InChIKeyOAPQXSTWXUPQEN-LKFLVWNSSA-N
XLogP2.04
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 70917391) is 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CO[C@H]1C[C@]2(C)O[C@@]1(C)[C@@H]1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is OAPQXSTWXUPQEN-LKFLVWNSSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-16-5-11(27-3)17(2,28-16)13-12(16)14(25)24(15(13)26)8-4-9(18(19,20)21)10(6-22)23-7-8/h4,7,11-13H,5H2,1-3H3/t11-,12+,13-,16-,17+/m0/s1.
What are the key properties of 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 395.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 70917391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).