(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol

C31H36F3NO5 — CID 143334612

IUPAC(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol
SMILESO[C@H]1CN(CCOCC(F)(F)F)[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H36F3NO5/c32-31(33,34)23-37-17-16-35-18-28(36)30(40-21-26-14-8-3-9-15-26)29(39-20-25-12-6-2-7-13-25)27(35)22-38-19-24-10-4-1-5-11-24/h1-15,27-30,36H,16-23H2/t27-,28+,29-,30-/m1/s1
InChIKeyWQOCHYBVLMKYTE-GOGZTAQTSA-N
MW559.63 g/mol
LogP5.00
Rot. Bonds14

About (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol

(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol (PubChem CID 143334612) has the molecular formula C31H36F3NO5 and a molecular weight of 559.63 g/mol. Its IUPAC name is (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol
PubChem CID143334612
Molecular FormulaC31H36F3NO5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC Name(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol
SMILESO[C@H]1CN(CCOCC(F)(F)F)[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H36F3NO5/c32-31(33,34)23-37-17-16-35-18-28(36)30(40-21-26-14-8-3-9-15-26)29(39-20-25-12-6-2-7-13-25)27(35)22-38-19-24-10-4-1-5-11-24/h1-15,27-30,36H,16-23H2/t27-,28+,29-,30-/m1/s1
InChIKeyWQOCHYBVLMKYTE-GOGZTAQTSA-N
XLogP5.00
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Nizubaglustat
CID 101882900
(2R)-1-[4,4-Difluoro-5-(1,1'-biphenyl-4-ylmethoxy)pentyl]-2alpha-(hydroxymethyl)piperidine-3beta,4alpha,5beta-triol
CID 101882899
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411068
(2S,3R,4R,5S)-1-[5-[(2-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411069
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411071
(2R,3R,4R,5S)-1-[5-[(2-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411072
(2R,3R,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411074
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411108
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
(2R,3R,4R,5S)-1-[5-[[4-(4-fluorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719907
(2R,3R,4R,5S)-1-[5-[[4-(3-fluorophenyl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118719908
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720305

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol?
The IUPAC name of (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol (CID 143334612) is (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol?
The canonical SMILES for (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol is O[C@H]1CN(CCOCC(F)(F)F)[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol?
The InChIKey is WQOCHYBVLMKYTE-GOGZTAQTSA-N. The full InChI is InChI=1S/C31H36F3NO5/c32-31(33,34)23-37-17-16-35-18-28(36)30(40-21-26-14-8-3-9-15-26)29(39-20-25-12-6-2-7-13-25)27(35)22-38-19-24-10-4-1-5-11-24/h1-15,27-30,36H,16-23H2/t27-,28+,29-,30-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol?
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol has a molecular weight of 559.63 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-ol is sourced from PubChem (CID 143334612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).