(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C20H17F3N2O4S — CID 68540919

IUPAC(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(-c4nccs4)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C20H17F3N2O4S/c1-18-8-12(26)19(2,29-18)14-13(18)16(27)25(17(14)28)9-3-4-10(15-24-5-6-30-15)11(7-9)20(21,22)23/h3-7,12-14,26H,8H2,1-2H3/t12-,13+,14-,18+,19-/m0/s1
InChIKeyMEKRWXSKYYSWLB-SCCROHOISA-N
MW438.43 g/mol
LogP3.25
Rot. Bonds2

About (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 68540919) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID68540919
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(-c4nccs4)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C20H17F3N2O4S/c1-18-8-12(26)19(2,29-18)14-13(18)16(27)25(17(14)28)9-3-4-10(15-24-5-6-30-15)11(7-9)20(21,22)23/h3-7,12-14,26H,8H2,1-2H3/t12-,13+,14-,18+,19-/m0/s1
InChIKeyMEKRWXSKYYSWLB-SCCROHOISA-N
XLogP3.25
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 68540919) is (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(-c4nccs4)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is MEKRWXSKYYSWLB-SCCROHOISA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-18-8-12(26)19(2,29-18)14-13(18)16(27)25(17(14)28)9-3-4-10(15-24-5-6-30-15)11(7-9)20(21,22)23/h3-7,12-14,26H,8H2,1-2H3/t12-,13+,14-,18+,19-/m0/s1.
What are the key properties of (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 438.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-(1,3-thiazol-2-yl)-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68540919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).