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

C26H32F3N3O2 — CID 58956570

IUPAC2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H32F3N3O2/c27-26(28,29)19-6-9-23-22(16-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(34-25)17-32-12-10-31(11-13-32)14-15-33/h1-6,9,16,20-21,24-25,30,33H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1
InChIKeyXEIJYPUONUUEIS-QKYMMTCKSA-N
MW475.56 g/mol
LogP4.32
Rot. Bonds5

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

2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 58956570) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
PubChem CID58956570
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H32F3N3O2/c27-26(28,29)19-6-9-23-22(16-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(34-25)17-32-12-10-31(11-13-32)14-15-33/h1-6,9,16,20-21,24-25,30,33H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1
InChIKeyXEIJYPUONUUEIS-QKYMMTCKSA-N
XLogP4.32
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (CID 58956570) is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(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 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is XEIJYPUONUUEIS-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c27-26(28,29)19-6-9-23-22(16-19)25-21(24(30-23)18-4-2-1-3-5-18)8-7-20(34-25)17-32-12-10-31(11-13-32)14-15-33/h1-6,9,16,20-21,24-25,30,33H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1.
What are the key properties of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 475.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58956570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).