8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

C21H26F3N3O4 — CID 123821325

IUPAC8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1C12CCN(CC(F)(F)F)C(C)C1(O)CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H26F3N3O4/c1-12-3-4-14(28)9-15(12)18-7-8-27(11-21(22,23)24)13(2)20(18,31)6-5-19(10-18)16(29)25-17(30)26-19/h3-4,9,13,28,31H,5-8,10-11H2,1-2H3,(H2,25,26,29,30)
InChIKeyYRQNCGNDHSSQOZ-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.09
Rot. Bonds2

About 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 123821325) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID123821325
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1C12CCN(CC(F)(F)F)C(C)C1(O)CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H26F3N3O4/c1-12-3-4-14(28)9-15(12)18-7-8-27(11-21(22,23)24)13(2)20(18,31)6-5-19(10-18)16(29)25-17(30)26-19/h3-4,9,13,28,31H,5-8,10-11H2,1-2H3,(H2,25,26,29,30)
InChIKeyYRQNCGNDHSSQOZ-UHFFFAOYSA-N
XLogP2.09
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 123821325) is 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1C12CCN(CC(F)(F)F)C(C)C1(O)CCC1(C2)NC(=O)NC1=O.
What is the InChIKey of 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is YRQNCGNDHSSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-12-3-4-14(28)9-15(12)18-7-8-27(11-21(22,23)24)13(2)20(18,31)6-5-19(10-18)16(29)25-17(30)26-19/h3-4,9,13,28,31H,5-8,10-11H2,1-2H3,(H2,25,26,29,30).
What are the key properties of 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 441.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(2,2,2-trifluoroethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 123821325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).