(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C21H25F3N4O4 — CID 171557370

IUPAC(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cccnc2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)17-4-1-5-18(26-17)32-16-13-31-15(19(29)20(16)30)12-27-7-9-28(10-8-27)14-3-2-6-25-11-14/h1-6,11,15-16,19-20,29-30H,7-10,12-13H2/t15-,16+,19+,20-/m1/s1
InChIKeyAUKYZJVOVJTFHK-GIYDNNGJSA-N
MW454.45 g/mol
LogP1.19
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557370) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557370
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cccnc2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)17-4-1-5-18(26-17)32-16-13-31-15(19(29)20(16)30)12-27-7-9-28(10-8-27)14-3-2-6-25-11-14/h1-6,11,15-16,19-20,29-30H,7-10,12-13H2/t15-,16+,19+,20-/m1/s1
InChIKeyAUKYZJVOVJTFHK-GIYDNNGJSA-N
XLogP1.19
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

3,4-Pyridinedimethanol, 5-[3-[4-(4-fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy]-6-methyl-
CID 342692
(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
CID 110145962
(3S,4S)-4-(3-fluorophenoxy)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-3-ol
CID 110145964
(3S,4S)-3-(3-fluorophenoxy)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methylpiperidin-4-ol
CID 118740170
[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
CID 156815452
(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol
CID 166004481
(6R)-6-[(6-methyl-2-pyridinyl)oxy]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 75536863
(3-Ethoxy-6-methyl-2-pyridinyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanol
CID 123432378
6-[1-[3-[(3,5-Difluoro-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146286024
6-[1-[4-[(5-Fluoro-3-pyridinyl)oxy]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287062
6-[1-[4-(3,6-Dimethylpyrazin-2-yl)oxypiperidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287078
7-Fluoro-6-[1-[4-[2-(trifluoromethyl)pyridin-4-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287091

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557370) is (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cccnc2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is AUKYZJVOVJTFHK-GIYDNNGJSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)17-4-1-5-18(26-17)32-16-13-31-15(19(29)20(16)30)12-27-7-9-28(10-8-27)14-3-2-6-25-11-14/h1-6,11,15-16,19-20,29-30H,7-10,12-13H2/t15-,16+,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 454.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).