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

C22H26F3N3O6 — CID 171557931

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](Oc2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O6/c23-22(24,25)16-2-1-3-17(27-16)34-20-19(31)18(30)15(12-29)33-21(20)32-14-6-4-13(5-7-14)28-10-8-26-9-11-28/h1-7,15,18-21,26,29-31H,8-12H2/t15-,18+,19+,20-,21+/m1/s1
InChIKeyDCONJZUCGQWCRN-JUHPOPGZSA-N
MW485.46 g/mol
LogP0.78
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557931) has the molecular formula C22H26F3N3O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-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-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557931
Molecular FormulaC22H26F3N3O6
Molecular Weight485.46 g/mol
Exact Mass485.18
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](Oc2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O6/c23-22(24,25)16-2-1-3-17(27-16)34-20-19(31)18(30)15(12-29)33-21(20)32-14-6-4-13(5-7-14)28-10-8-26-9-11-28/h1-7,15,18-21,26,29-31H,8-12H2/t15-,18+,19+,20-,21+/m1/s1
InChIKeyDCONJZUCGQWCRN-JUHPOPGZSA-N
XLogP0.78
TPSA116.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557471
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
CID 118603267
(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
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 4964987

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-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-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557931) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-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-ylphenoxy)-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-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is OC[C@H]1O[C@H](Oc2ccc(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-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is DCONJZUCGQWCRN-JUHPOPGZSA-N. The full InChI is InChI=1S/C22H26F3N3O6/c23-22(24,25)16-2-1-3-17(27-16)34-20-19(31)18(30)15(12-29)33-21(20)32-14-6-4-13(5-7-14)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-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 485.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-piperazin-1-ylphenoxy)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).