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

C19H17F4NO — CID 58956436

IUPAC(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H17F4NO/c20-13-4-1-3-11(9-13)17-14-5-2-8-25-18(14)15-10-12(19(21,22)23)6-7-16(15)24-17/h1,3-4,6-7,9-10,14,17-18,24H,2,5,8H2/t14-,17-,18-/m0/s1
InChIKeySELPPIUWNUMKNU-WBAXXEDZSA-N
MW351.34 g/mol
LogP5.48
Rot. Bonds1

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

(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956436) has the molecular formula C19H17F4NO and a molecular weight of 351.34 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956436
Molecular FormulaC19H17F4NO
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H17F4NO/c20-13-4-1-3-11(9-13)17-14-5-2-8-25-18(14)15-10-12(19(21,22)23)6-7-16(15)24-17/h1,3-4,6-7,9-10,14,17-18,24H,2,5,8H2/t14-,17-,18-/m0/s1
InChIKeySELPPIUWNUMKNU-WBAXXEDZSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956436) is (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Fc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is SELPPIUWNUMKNU-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H17F4NO/c20-13-4-1-3-11(9-13)17-14-5-2-8-25-18(14)15-10-12(19(21,22)23)6-7-16(15)24-17/h1,3-4,6-7,9-10,14,17-18,24H,2,5,8H2/t14-,17-,18-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 351.34 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).