(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H18F3NO — CID 70801567

IUPAC(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H18F3NO/c20-19(21,22)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-/m1/s1
InChIKeyDFSNLFKINFSIFO-ZTFGCOKTSA-N
MW333.35 g/mol
LogP5.34
Rot. Bonds1

About (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 70801567) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID70801567
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H18F3NO/c20-19(21,22)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-/m1/s1
InChIKeyDFSNLFKINFSIFO-ZTFGCOKTSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 70801567) is (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is DFSNLFKINFSIFO-ZTFGCOKTSA-N. The full InChI is InChI=1S/C19H18F3NO/c20-19(21,22)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-/m1/s1.
What are the key properties of (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 333.35 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 70801567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).