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

C22H29F3N2O3 — CID 54580231

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone
SMILESO=C(C1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)15-26-12-13-30-19(14-26)20(28)27-11-10-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,17-19,29H,4-5,8-15H2/t17-,18+,19?,21-/m1/s1
InChIKeyOQRATWGXJJYXEM-KXZRCVDZSA-N
MW426.48 g/mol
LogP2.93
Rot. Bonds3

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone (PubChem CID 54580231) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone
PubChem CID54580231
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone
SMILESO=C(C1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H29F3N2O3/c23-22(24,25)15-26-12-13-30-19(14-26)20(28)27-11-10-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,17-19,29H,4-5,8-15H2/t17-,18+,19?,21-/m1/s1
InChIKeyOQRATWGXJJYXEM-KXZRCVDZSA-N
XLogP2.93
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

((4S,4aR,8aS)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)((S)-4-methylmorpholin-3-yl)methanone
CID 52918123
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
CID 54580230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylmorpholin-3-yl)methanone
CID 54583230
(4S*,4aS*,8aS*)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)decahydro-4-quinolinol
CID 56887606
(4S*,4aS*,8aS*)-1-(4-morpholinylcarbonyl)-4-phenyldecahydro-4-quinolinol
CID 56908752
3-[4-(4-Fluorophenyl)-4-hydroxypiperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95802385
tert-butyl 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 59285506
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)piperazin-2-yl]methanone
CID 59285533
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone
CID 59285557
1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 59285728
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[(3S)-4-(2,2,2-trifluoroethyl)morpholin-3-yl]methanone
CID 59285794
1-[3-(4-Hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 68428374

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]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone (CID 54580231) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]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]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone is O=C(C1CN(CC(F)(F)F)CCO1)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]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone?
The InChIKey is OQRATWGXJJYXEM-KXZRCVDZSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c23-22(24,25)15-26-12-13-30-19(14-26)20(28)27-11-10-21(29,16-6-2-1-3-7-16)17-8-4-5-9-18(17)27/h1-3,6-7,17-19,29H,4-5,8-15H2/t17-,18+,19?,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]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone has a molecular weight of 426.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]methanone is sourced from PubChem (CID 54580231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).