(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol

C14H17FN4O3 — CID 142471583

IUPAC(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol
SMILESOC[C@@H]1NC[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C14H17FN4O3/c15-9-3-1-2-8(4-9)10-6-19(18-17-10)13-12(21)5-16-11(7-20)14(13)22/h1-4,6,11-14,16,20-22H,5,7H2/t11-,12-,13-,14-/m0/s1
InChIKeyVXCSJCFJLCEPNT-XUXIUFHCSA-N
MW308.31 g/mol
LogP-0.69
Rot. Bonds3

About (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol

(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol (PubChem CID 142471583) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol
PubChem CID142471583
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Name(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol
SMILESOC[C@@H]1NC[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C14H17FN4O3/c15-9-3-1-2-8(4-9)10-6-19(18-17-10)13-12(21)5-16-11(7-20)14(13)22/h1-4,6,11-14,16,20-22H,5,7H2/t11-,12-,13-,14-/m0/s1
InChIKeyVXCSJCFJLCEPNT-XUXIUFHCSA-N
XLogP-0.69
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
US20230295182, Example 1.07
CID 169429014
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902515
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902582
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenylpiperidin-3-ol
CID 46902506
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902571
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902579
(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902601

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol?
The IUPAC name of (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol (CID 142471583) is (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol.
What is the SMILES notation for (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol?
The canonical SMILES for (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol is OC[C@@H]1NC[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol?
The InChIKey is VXCSJCFJLCEPNT-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H17FN4O3/c15-9-3-1-2-8(4-9)10-6-19(18-17-10)13-12(21)5-16-11(7-20)14(13)22/h1-4,6,11-14,16,20-22H,5,7H2/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol?
(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol has a molecular weight of 308.31 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol is sourced from PubChem (CID 142471583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).