(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H19F3N6O3 — CID 138516937

IUPAC(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccccc2)C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H19F3N6O3/c23-14-6-13(7-15(24)21(14)25)16-10-30(29-27-16)17-8-20(34-19(11-32)22(17)33)31-18(9-26-28-31)12-4-2-1-3-5-12/h1-7,9-10,17,19-20,22,32-33H,8,11H2/t17-,19-,20-,22-/m1/s1
InChIKeyZNAUVNSNQHODCQ-JWUVWSEFSA-N
MW472.43 g/mol
LogP2.50
Rot. Bonds5

About (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516937) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID138516937
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccccc2)C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H19F3N6O3/c23-14-6-13(7-15(24)21(14)25)16-10-30(29-27-16)17-8-20(34-19(11-32)22(17)33)31-18(9-26-28-31)12-4-2-1-3-5-12/h1-7,9-10,17,19-20,22,32-33H,8,11H2/t17-,19-,20-,22-/m1/s1
InChIKeyZNAUVNSNQHODCQ-JWUVWSEFSA-N
XLogP2.50
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Olitigaltin
CID 73774610
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624423
1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
CID 44620950
(2S,4S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(1R)-3-[4-(2-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 68014110
(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137631879
(2S,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]disulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 137656955
(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137657709
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
US11267811, Example 2
CID 138516478
(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 155797740

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516937) is (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OC[C@H]1O[C@@H](n2nncc2-c2ccccc2)C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is ZNAUVNSNQHODCQ-JWUVWSEFSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-14-6-13(7-15(24)21(14)25)16-10-30(29-27-16)17-8-20(34-19(11-32)22(17)33)31-18(9-26-28-31)12-4-2-1-3-5-12/h1-7,9-10,17,19-20,22,32-33H,8,11H2/t17-,19-,20-,22-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 472.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).