[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone

C21H24F3N3O2 — CID 140549069

IUPAC[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
SMILESO=C(c1cn(CC(F)(F)F)cn1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)13-26-12-17(25-14-26)19(28)27-11-10-20(29,15-6-2-1-3-7-15)16-8-4-5-9-18(16)27/h1-3,6-7,12,14,16,18,29H,4-5,8-11,13H2/t16-,18+,20?/m1/s1
InChIKeyHIFURZHDSOPSKN-MARPTJLWSA-N
MW407.44 g/mol
LogP3.74
Rot. Bonds3

About [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone (PubChem CID 140549069) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
PubChem CID140549069
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
SMILESO=C(c1cn(CC(F)(F)F)cn1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)13-26-12-17(25-14-26)19(28)27-11-10-20(29,15-6-2-1-3-7-15)16-8-4-5-9-18(16)27/h1-3,6-7,12,14,16,18,29H,4-5,8-11,13H2/t16-,18+,20?/m1/s1
InChIKeyHIFURZHDSOPSKN-MARPTJLWSA-N
XLogP3.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone?
The IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone (CID 140549069) is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone?
The canonical SMILES for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone is O=C(c1cn(CC(F)(F)F)cn1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone?
The InChIKey is HIFURZHDSOPSKN-MARPTJLWSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-21(23,24)13-26-12-17(25-14-26)19(28)27-11-10-20(29,15-6-2-1-3-7-15)16-8-4-5-9-18(16)27/h1-3,6-7,12,14,16,18,29H,4-5,8-11,13H2/t16-,18+,20?/m1/s1.
What are the key properties of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone?
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone has a molecular weight of 407.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140549069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).