(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C22H25F3N2O — CID 143724924

IUPAC(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)COc1cccc(N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)15-28-21-12-6-11-20(26-21)27-14-13-17(16-7-2-1-3-8-16)18-9-4-5-10-19(18)27/h1-3,6-8,11-12,17-19H,4-5,9-10,13-15H2/t17-,18-,19-/m1/s1
InChIKeyFGXNEEORDQEZOZ-GUDVDZBRSA-N
MW390.45 g/mol
LogP5.58
Rot. Bonds4

About (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 143724924) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID143724924
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)COc1cccc(N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)15-28-21-12-6-11-20(26-21)27-14-13-17(16-7-2-1-3-8-16)18-9-4-5-10-19(18)27/h1-3,6-8,11-12,17-19H,4-5,9-10,13-15H2/t17-,18-,19-/m1/s1
InChIKeyFGXNEEORDQEZOZ-GUDVDZBRSA-N
XLogP5.58
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 143724924) is (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is FC(F)(F)COc1cccc(N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is FGXNEEORDQEZOZ-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H25F3N2O/c23-22(24,25)15-28-21-12-6-11-20(26-21)27-14-13-17(16-7-2-1-3-8-16)18-9-4-5-10-19(18)27/h1-3,6-8,11-12,17-19H,4-5,9-10,13-15H2/t17-,18-,19-/m1/s1.
What are the key properties of (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 390.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4-phenyl-1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 143724924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).