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

C24H30F3N3O4 — CID 90228095

IUPAC(2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23C[C@@H]4CN(CCCC(F)(F)F)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C24H30F3N3O4/c1-14-4-5-16(34-2)10-17(14)21-11-15-12-30(9-3-6-24(25,26)27)18(15)23(21,33)8-7-22(13-21)19(31)28-20(32)29-22/h4-5,10,15,18,33H,3,6-9,11-13H2,1-2H3,(H2,28,29,31,32)/t15-,18-,21-,22+,23-/m1/s1
InChIKeyFHNQGOXFEYTCEP-OWLXUKSFSA-N
MW481.52 g/mol
LogP2.78
Rot. Bonds5

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

(2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228095) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228095
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name(2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23C[C@@H]4CN(CCCC(F)(F)F)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C24H30F3N3O4/c1-14-4-5-16(34-2)10-17(14)21-11-15-12-30(9-3-6-24(25,26)27)18(15)23(21,33)8-7-22(13-21)19(31)28-20(32)29-22/h4-5,10,15,18,33H,3,6-9,11-13H2,1-2H3,(H2,28,29,31,32)/t15-,18-,21-,22+,23-/m1/s1
InChIKeyFHNQGOXFEYTCEP-OWLXUKSFSA-N
XLogP2.78
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228095) is (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)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 (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is COc1ccc(C)c([C@]23C[C@@H]4CN(CCCC(F)(F)F)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1.
What is the InChIKey of (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is FHNQGOXFEYTCEP-OWLXUKSFSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-14-4-5-16(34-2)10-17(14)21-11-15-12-30(9-3-6-24(25,26)27)18(15)23(21,33)8-7-22(13-21)19(31)28-20(32)29-22/h4-5,10,15,18,33H,3,6-9,11-13H2,1-2H3,(H2,28,29,31,32)/t15-,18-,21-,22+,23-/m1/s1.
What are the key properties of (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)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 481.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(4,4,4-trifluorobutyl)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 90228095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).