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

C25H30F3N3O4 — CID 90228467

IUPAC(3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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(CC4CC4)[C@H]3[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C25H30F3N3O4/c1-14-2-5-17(32)8-18(14)22-9-16-11-30(10-15-3-4-15)19(16)24(22,35)7-6-23(12-22)20(33)29-21(34)31(23)13-25(26,27)28/h2,5,8,15-16,19,32,35H,3-4,6-7,9-13H2,1H3,(H,29,33,34)/t16?,19-,22-,23+,24-/m1/s1
InChIKeyVBXLVEXWNDRQKL-ICJYOWLTSA-N
MW493.53 g/mol
LogP2.82
Rot. Bonds4

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

(3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228467) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228467
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name(3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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(CC4CC4)[C@H]3[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC(F)(F)F
InChIInChI=1S/C25H30F3N3O4/c1-14-2-5-17(32)8-18(14)22-9-16-11-30(10-15-3-4-15)19(16)24(22,35)7-6-23(12-22)20(33)29-21(34)31(23)13-25(26,27)28/h2,5,8,15-16,19,32,35H,3-4,6-7,9-13H2,1H3,(H,29,33,34)/t16?,19-,22-,23+,24-/m1/s1
InChIKeyVBXLVEXWNDRQKL-ICJYOWLTSA-N
XLogP2.82
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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 (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228467) is (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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(CC4CC4)[C@H]3[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC(F)(F)F.
What is the InChIKey of (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is VBXLVEXWNDRQKL-ICJYOWLTSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-14-2-5-17(32)8-18(14)22-9-16-11-30(10-15-3-4-15)19(16)24(22,35)7-6-23(12-22)20(33)29-21(34)31(23)13-25(26,27)28/h2,5,8,15-16,19,32,35H,3-4,6-7,9-13H2,1H3,(H,29,33,34)/t16?,19-,22-,23+,24-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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 493.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-1-(cyclopropylmethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1'-(2,2,2-trifluoroethyl)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 90228467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).