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

C16H14ClF3N2O4 — CID 68543193

IUPAC(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-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(c3nccc(Cl)c3C(F)(F)F)C(=O)[C@@H]12
InChIInChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,9-10,23H,5H2,1-2H3/t7-,9+,10-,14+,15-/m1/s1
InChIKeyXEFOWCDGOJYIJJ-MOLIJXMNSA-N
MW390.75 g/mol
LogP2.17
Rot. Bonds1

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

(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 68543193) has the molecular formula C16H14ClF3N2O4 and a molecular weight of 390.75 g/mol. Its IUPAC name is (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID68543193
Molecular FormulaC16H14ClF3N2O4
Molecular Weight390.75 g/mol
Exact Mass390.06
IUPAC Name(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-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(c3nccc(Cl)c3C(F)(F)F)C(=O)[C@@H]12
InChIInChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,9-10,23H,5H2,1-2H3/t7-,9+,10-,14+,15-/m1/s1
InChIKeyXEFOWCDGOJYIJJ-MOLIJXMNSA-N
XLogP2.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-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 (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 68543193) is (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-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(c3nccc(Cl)c3C(F)(F)F)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is XEFOWCDGOJYIJJ-MOLIJXMNSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4/c1-14-5-7(23)15(2,26-14)10-9(14)12(24)22(13(10)25)11-8(16(18,19)20)6(17)3-4-21-11/h3-4,7,9-10,23H,5H2,1-2H3/t7-,9+,10-,14+,15-/m1/s1.
What are the key properties of (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 390.75 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7S,7aR)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68543193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).