(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline

C26H24F3NO — CID 59777857

IUPAC(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C26H24F3NO/c27-26(28,29)20-13-14-23-22(16-20)25-21(12-7-15-31-25)24(19-10-5-2-6-11-19)30(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,21,24-25H,7,12,15,17H2/t21-,24-,25-/m0/s1
InChIKeyTVIRDFDQROHCQW-TUSQITKMSA-N
MW423.48 g/mol
LogP6.93
Rot. Bonds3

About (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline

(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline (PubChem CID 59777857) has the molecular formula C26H24F3NO and a molecular weight of 423.48 g/mol. Its IUPAC name is (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline
PubChem CID59777857
Molecular FormulaC26H24F3NO
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C26H24F3NO/c27-26(28,29)20-13-14-23-22(16-20)25-21(12-7-15-31-25)24(19-10-5-2-6-11-19)30(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,21,24-25H,7,12,15,17H2/t21-,24-,25-/m0/s1
InChIKeyTVIRDFDQROHCQW-TUSQITKMSA-N
XLogP6.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline (CID 59777857) is (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline is FC(F)(F)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2Cc1ccccc1.
What is the InChIKey of (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline?
The InChIKey is TVIRDFDQROHCQW-TUSQITKMSA-N. The full InChI is InChI=1S/C26H24F3NO/c27-26(28,29)20-13-14-23-22(16-20)25-21(12-7-15-31-25)24(19-10-5-2-6-11-19)30(23)17-18-8-3-1-4-9-18/h1-6,8-11,13-14,16,21,24-25H,7,12,15,17H2/t21-,24-,25-/m0/s1.
What are the key properties of (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline?
(4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline has a molecular weight of 423.48 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-6-benzyl-5-phenyl-9-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline is sourced from PubChem (CID 59777857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).