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

C19H24F3N5O4 — CID 171556836

IUPAC(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCN1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C19H24F3N5O4/c1-26-7-5-11(6-8-26)27-9-12(24-25-27)18-17(29)16(28)13(10-30-18)31-15-4-2-3-14(23-15)19(20,21)22/h2-4,9,11,13,16-18,28-29H,5-8,10H2,1H3/t13-,16+,17+,18+/m0/s1
InChIKeyGIYBNYDEGYEXGR-OKDNKWQNSA-N
MW443.43 g/mol
LogP1.20
Rot. Bonds4

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

(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171556836) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171556836
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESCN1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C19H24F3N5O4/c1-26-7-5-11(6-8-26)27-9-12(24-25-27)18-17(29)16(28)13(10-30-18)31-15-4-2-3-14(23-15)19(20,21)22/h2-4,9,11,13,16-18,28-29H,5-8,10H2,1H3/t13-,16+,17+,18+/m0/s1
InChIKeyGIYBNYDEGYEXGR-OKDNKWQNSA-N
XLogP1.20
TPSA105.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol
CID 72545009
(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol
CID 72545010
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-[[4-(4-methylpiperazin-1-yl)phenoxy]methyl]triazol-1-yl]oxane-3,4-diol
CID 46227372
(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol
CID 166004481
US12319672, Example 1.24
CID 170692038
US12319672, Example 1.23
CID 170692039
5-Fluoro-2-[1-methyl-5-(pyridin-2-yloxymethyl)triazol-4-yl]pyridine
CID 69093934
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502830
6-[1-[3-(5,6-Dimethylpyrazin-2-yl)oxypyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146283826
6-[1-[4-[5-(Trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287203
6-[(2S)-morpholin-2-yl]-N-[[2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pyrazol-3-yl]methyl]pyridin-3-amine
CID 151837373
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092066

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171556836) is (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is CN1CCC(n2cc([C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is GIYBNYDEGYEXGR-OKDNKWQNSA-N. The full InChI is InChI=1S/C19H24F3N5O4/c1-26-7-5-11(6-8-26)27-9-12(24-25-27)18-17(29)16(28)13(10-30-18)31-15-4-2-3-14(23-15)19(20,21)22/h2-4,9,11,13,16-18,28-29H,5-8,10H2,1H3/t13-,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 443.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).