[(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

C22H30F3N3O2 — CID 59285533

IUPAC[(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
SMILESO=C(C1CNCCN1CC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)15-27-13-11-26-14-19(27)20(29)28-12-10-21(30,16-6-2-1-3-7-16)17-8-4-5-9-18(17)28/h1-3,6-7,17-19,26,30H,4-5,8-15H2/t17-,18+,19?,21-/m0/s1
InChIKeyJSZXVJDAYLNTSB-VHRCFOOQSA-N
MW425.50 g/mol
LogP2.50
Rot. Bonds3

About [(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

[(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 (PubChem CID 59285533) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59285533
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name[(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
SMILESO=C(C1CNCCN1CC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)15-27-13-11-26-14-19(27)20(29)28-12-10-21(30,16-6-2-1-3-7-16)17-8-4-5-9-18(17)28/h1-3,6-7,17-19,26,30H,4-5,8-15H2/t17-,18+,19?,21-/m0/s1
InChIKeyJSZXVJDAYLNTSB-VHRCFOOQSA-N
XLogP2.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C1CNCCN1CC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is JSZXVJDAYLNTSB-VHRCFOOQSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c23-22(24,25)15-27-13-11-26-14-19(27)20(29)28-12-10-21(30,16-6-2-1-3-7-16)17-8-4-5-9-18(17)28/h1-3,6-7,17-19,26,30H,4-5,8-15H2/t17-,18+,19?,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 425.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59285533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).