(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C31H33F3N2O — CID 59778061

IUPAC(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN3CCC(c4ccccc4)CC3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C31H33F3N2O/c32-31(33,34)24-11-14-28-27(19-24)30-26(29(35-28)23-9-5-2-6-10-23)13-12-25(37-30)20-36-17-15-22(16-18-36)21-7-3-1-4-8-21/h1-11,14,19,22,25-26,29-30,35H,12-13,15-18,20H2/t25-,26+,29+,30+/m1/s1
InChIKeyDZROOIPIDKPFOC-UUHGVMMKSA-N
MW506.61 g/mol
LogP7.59
Rot. Bonds4

About (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 59778061) has the molecular formula C31H33F3N2O and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID59778061
Molecular FormulaC31H33F3N2O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN3CCC(c4ccccc4)CC3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C31H33F3N2O/c32-31(33,34)24-11-14-28-27(19-24)30-26(29(35-28)23-9-5-2-6-10-23)13-12-25(37-30)20-36-17-15-22(16-18-36)21-7-3-1-4-8-21/h1-11,14,19,22,25-26,29-30,35H,12-13,15-18,20H2/t25-,26+,29+,30+/m1/s1
InChIKeyDZROOIPIDKPFOC-UUHGVMMKSA-N
XLogP7.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-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 (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 59778061) is (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN3CCC(c4ccccc4)CC3)CC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is DZROOIPIDKPFOC-UUHGVMMKSA-N. The full InChI is InChI=1S/C31H33F3N2O/c32-31(33,34)24-11-14-28-27(19-24)30-26(29(35-28)23-9-5-2-6-10-23)13-12-25(37-30)20-36-17-15-22(16-18-36)21-7-3-1-4-8-21/h1-11,14,19,22,25-26,29-30,35H,12-13,15-18,20H2/t25-,26+,29+,30+/m1/s1.
What are the key properties of (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 506.61 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5R,10bS)-5-phenyl-2-[(4-phenylpiperidin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 59778061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).