(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C22H26F3N3O5 — CID 171557471

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O5/c23-22(24,25)16-2-1-3-17(27-16)33-21-19(31)18(30)15(12-29)32-20(21)13-4-6-14(7-5-13)28-10-8-26-9-11-28/h1-7,15,18-21,26,29-31H,8-12H2/t15-,18+,19+,20-,21-/m1/s1
InChIKeyWIDPFNRBXJRCHA-YNUHATHGSA-N
MW469.46 g/mol
LogP1.11
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557471) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557471
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O5/c23-22(24,25)16-2-1-3-17(27-16)33-21-19(31)18(30)15(12-29)32-20(21)13-4-6-14(7-5-13)28-10-8-26-9-11-28/h1-7,15,18-21,26,29-31H,8-12H2/t15-,18+,19+,20-,21-/m1/s1
InChIKeyWIDPFNRBXJRCHA-YNUHATHGSA-N
XLogP1.11
TPSA107.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557931
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
(2R,3R,4S,5R,6R)-5-[[5-[3-[(2R,3R,4S,5R,6S)-6-(difluoromethyl)-4,5-dihydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]phenyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171558614
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
(2R,3R,4S,5R,6S)-2-methyl-6-pyridin-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558349
[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 162540634
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
(3S,4S,5S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558396
2-(aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732378
2-(thiolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 126954786

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557471) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is OC[C@H]1O[C@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is WIDPFNRBXJRCHA-YNUHATHGSA-N. The full InChI is InChI=1S/C22H26F3N3O5/c23-22(24,25)16-2-1-3-17(27-16)33-21-19(31)18(30)15(12-29)32-20(21)13-4-6-14(7-5-13)28-10-8-26-9-11-28/h1-7,15,18-21,26,29-31H,8-12H2/t15-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 469.46 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).