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

C18H17ClF3NO4 — CID 58745835

IUPAC(3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@H]2O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C18H17ClF3NO4/c1-7-9(5-4-8(19)11(7)18(20,21)22)23-14(25)12-13(15(23)26)17(3)10(24)6-16(12,2)27-17/h4-5,10,12-13,24H,6H2,1-3H3/t10-,12+,13-,16?,17?/m1/s1
InChIKeyRYPQCFVVEHAEJA-IULKWVTASA-N
MW403.78 g/mol
LogP3.09
Rot. Bonds1

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

(3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58745835) has the molecular formula C18H17ClF3NO4 and a molecular weight of 403.78 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58745835
Molecular FormulaC18H17ClF3NO4
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC Name(3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@H]2O)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C18H17ClF3NO4/c1-7-9(5-4-8(19)11(7)18(20,21)22)23-14(25)12-13(15(23)26)17(3)10(24)6-16(12,2)27-17/h4-5,10,12-13,24H,6H2,1-3H3/t10-,12+,13-,16?,17?/m1/s1
InChIKeyRYPQCFVVEHAEJA-IULKWVTASA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione 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 (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58745835) is (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@H]2O)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RYPQCFVVEHAEJA-IULKWVTASA-N. The full InChI is InChI=1S/C18H17ClF3NO4/c1-7-9(5-4-8(19)11(7)18(20,21)22)23-14(25)12-13(15(23)26)17(3)10(24)6-16(12,2)27-17/h4-5,10,12-13,24H,6H2,1-3H3/t10-,12+,13-,16?,17?/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 403.78 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-[4-chloro-2-methyl-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).