(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione

C17H14F3NO4 — CID 173091699

IUPAC(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILESCC12CC(=O)[C@@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3/t11-,12+,15?,16+/m0/s1
InChIKeyUSGBYPHAAYELNX-ARXAMVCDSA-N
MW353.30 g/mol
LogP2.33
Rot. Bonds1

About (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione

(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (PubChem CID 173091699) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.

Molecular Properties

Compound Name(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
PubChem CID173091699
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILESCC12CC(=O)[C@@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3/t11-,12+,15?,16+/m0/s1
InChIKeyUSGBYPHAAYELNX-ARXAMVCDSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The IUPAC name of (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (CID 173091699) is (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.
What is the SMILES notation for (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The canonical SMILES for (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is CC12CC(=O)[C@@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The InChIKey is USGBYPHAAYELNX-ARXAMVCDSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3/t11-,12+,15?,16+/m0/s1.
What are the key properties of (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione has a molecular weight of 353.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is sourced from PubChem (CID 173091699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).