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

C22H23F3N2O2 — CID 54585149

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-11-10-15(14-26-19)20(28)27-13-12-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,10-11,14,17-18,29H,4-5,8-9,12-13H2/t17-,18+,21-/m1/s1
InChIKeyLHICBAQTEJXVLI-LVCYWYKZSA-N
MW404.43 g/mol
LogP4.39
Rot. Bonds2

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 54585149) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID54585149
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)19-11-10-15(14-26-19)20(28)27-13-12-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,10-11,14,17-18,29H,4-5,8-9,12-13H2/t17-,18+,21-/m1/s1
InChIKeyLHICBAQTEJXVLI-LVCYWYKZSA-N
XLogP4.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 54585149) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is LHICBAQTEJXVLI-LVCYWYKZSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)19-11-10-15(14-26-19)20(28)27-13-12-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,10-11,14,17-18,29H,4-5,8-9,12-13H2/t17-,18+,21-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 404.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 54585149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).