(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H18F3NO2 — CID 46881905

IUPAC(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)25-13-8-9-16-15(11-13)18-14(7-4-10-24-18)17(23-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,23H,4,7,10H2/t14-,17-,18-/m0/s1
InChIKeyHYROERCMJOQQRV-WBAXXEDZSA-N
MW349.35 g/mol
LogP5.22
Rot. Bonds2

About (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46881905) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46881905
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H18F3NO2/c20-19(21,22)25-13-8-9-16-15(11-13)18-14(7-4-10-24-18)17(23-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,23H,4,7,10H2/t14-,17-,18-/m0/s1
InChIKeyHYROERCMJOQQRV-WBAXXEDZSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46881905) is (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is HYROERCMJOQQRV-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-19(21,22)25-13-8-9-16-15(11-13)18-14(7-4-10-24-18)17(23-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,23H,4,7,10H2/t14-,17-,18-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 349.35 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46881905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).