(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

C22H26F3N3O4 — CID 90228102

IUPAC(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CC3CN(CCC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C22H26F3N3O4/c1-12-2-3-14(29)8-15(12)19-9-13-10-28(7-6-22(23,24)25)16(13)21(19,32)5-4-20(11-19)17(30)26-18(31)27-20/h2-3,8,13,16,29,32H,4-7,9-11H2,1H3,(H2,26,27,30,31)/t13?,16-,19-,20+,21-/m1/s1
InChIKeyZEOLYOACXSITDG-BZQIATGLSA-N
MW453.46 g/mol
LogP2.09
Rot. Bonds3

About (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228102) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228102
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CC3CN(CCC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C22H26F3N3O4/c1-12-2-3-14(29)8-15(12)19-9-13-10-28(7-6-22(23,24)25)16(13)21(19,32)5-4-20(11-19)17(30)26-18(31)27-20/h2-3,8,13,16,29,32H,4-7,9-11H2,1H3,(H2,26,27,30,31)/t13?,16-,19-,20+,21-/m1/s1
InChIKeyZEOLYOACXSITDG-BZQIATGLSA-N
XLogP2.09
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-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 (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228102) is (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1[C@]12CC3CN(CCC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O.
What is the InChIKey of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is ZEOLYOACXSITDG-BZQIATGLSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-12-2-3-14(29)8-15(12)19-9-13-10-28(7-6-22(23,24)25)16(13)21(19,32)5-4-20(11-19)17(30)26-18(31)27-20/h2-3,8,13,16,29,32H,4-7,9-11H2,1H3,(H2,26,27,30,31)/t13?,16-,19-,20+,21-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 453.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(3,3,3-trifluoropropyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90228102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).