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

C19H24F3NOS — CID 71667518

IUPAC(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Sc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C19H24F3NOS/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/h8-9,11-12,14,17-18,23H,1-7,10H2/t14-,17+,18-/m0/s1
InChIKeyBBNFQWNDVMBTFE-QGTPRVQTSA-N
MW371.47 g/mol
LogP6.14
Rot. Bonds2

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

(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71667518) has the molecular formula C19H24F3NOS and a molecular weight of 371.47 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71667518
Molecular FormulaC19H24F3NOS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)Sc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C19H24F3NOS/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/h8-9,11-12,14,17-18,23H,1-7,10H2/t14-,17+,18-/m0/s1
InChIKeyBBNFQWNDVMBTFE-QGTPRVQTSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71667518) is (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)Sc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is BBNFQWNDVMBTFE-QGTPRVQTSA-N. The full InChI is InChI=1S/C19H24F3NOS/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/h8-9,11-12,14,17-18,23H,1-7,10H2/t14-,17+,18-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 371.47 g/mol, XLogP of 6.14, 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-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71667518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).