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

C26H31F3N2O2 — CID 59777896

IUPAC[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O2/c27-26(28,29)19-6-9-23-22(14-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(33-25)15-31-12-10-17(16-32)11-13-31/h1-6,9,14,17,20-21,24-25,30,32H,7-8,10-13,15-16H2/t20-,21+,24+,25+/m1/s1
InChIKeyUEIXVQYTGSCISZ-QKYMMTCKSA-N
MW460.54 g/mol
LogP5.41
Rot. Bonds4

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

[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol (PubChem CID 59777896) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol
PubChem CID59777896
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O2/c27-26(28,29)19-6-9-23-22(14-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(33-25)15-31-12-10-17(16-32)11-13-31/h1-6,9,14,17,20-21,24-25,30,32H,7-8,10-13,15-16H2/t20-,21+,24+,25+/m1/s1
InChIKeyUEIXVQYTGSCISZ-QKYMMTCKSA-N
XLogP5.41
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol (CID 59777896) is [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol is OCC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is UEIXVQYTGSCISZ-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c27-26(28,29)19-6-9-23-22(14-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(33-25)15-31-12-10-17(16-32)11-13-31/h1-6,9,14,17,20-21,24-25,30,32H,7-8,10-13,15-16H2/t20-,21+,24+,25+/m1/s1.
What are the key properties of [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol?
[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 460.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 59777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).