(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

C22H28F3N3O4 — CID 126490548

IUPAC(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CCC(F)(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C22H28F3N3O4/c1-13-3-4-15(29)11-16(13)19-7-9-28(10-8-22(23,24)25)14(2)21(19,32)6-5-20(12-19)17(30)26-18(31)27-20/h3-4,11,14,29,32H,5-10,12H2,1-2H3,(H2,26,27,30,31)/t14-,19-,20+,21-/m1/s1
InChIKeyNPRCWDHXGWUAHY-MSPZUWAUSA-N
MW455.48 g/mol
LogP2.48
Rot. Bonds3

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

(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 126490548) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID126490548
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CCC(F)(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C22H28F3N3O4/c1-13-3-4-15(29)11-16(13)19-7-9-28(10-8-22(23,24)25)14(2)21(19,32)6-5-20(12-19)17(30)26-18(31)27-20/h3-4,11,14,29,32H,5-10,12H2,1-2H3,(H2,26,27,30,31)/t14-,19-,20+,21-/m1/s1
InChIKeyNPRCWDHXGWUAHY-MSPZUWAUSA-N
XLogP2.48
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 126490548) is (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1[C@]12CCN(CCC(F)(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O.
What is the InChIKey of (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is NPRCWDHXGWUAHY-MSPZUWAUSA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-13-3-4-15(29)11-16(13)19-7-9-28(10-8-22(23,24)25)14(2)21(19,32)6-5-20(12-19)17(30)26-18(31)27-20/h3-4,11,14,29,32H,5-10,12H2,1-2H3,(H2,26,27,30,31)/t14-,19-,20+,21-/m1/s1.
What are the key properties of (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 455.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3,3,3-trifluoropropyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 126490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).