(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C22H19F3N6O4 — CID 138516470

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccccc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H19F3N6O4/c23-13-6-12(7-14(24)18(13)25)15-9-30(29-27-15)19-20(33)17(10-32)35-22(21(19)34)31-16(8-26-28-31)11-4-2-1-3-5-11/h1-9,17,19-22,32-34H,10H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyQXLIWMYRCLEAPT-WHCFWRGISA-N
MW488.43 g/mol
LogP1.47
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516470) has the molecular formula C22H19F3N6O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516470
Molecular FormulaC22H19F3N6O4
Molecular Weight488.43 g/mol
Exact Mass488.14
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccccc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H19F3N6O4/c23-13-6-12(7-14(24)18(13)25)15-9-30(29-27-15)19-20(33)17(10-32)35-22(21(19)34)31-16(8-26-28-31)11-4-2-1-3-5-11/h1-9,17,19-22,32-34H,10H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyQXLIWMYRCLEAPT-WHCFWRGISA-N
XLogP1.47
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516470) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](n2nncc2-c2ccccc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QXLIWMYRCLEAPT-WHCFWRGISA-N. The full InChI is InChI=1S/C22H19F3N6O4/c23-13-6-12(7-14(24)18(13)25)15-9-30(29-27-15)19-20(33)17(10-32)35-22(21(19)34)31-16(8-26-28-31)11-4-2-1-3-5-11/h1-9,17,19-22,32-34H,10H2/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 488.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-phenyltriazol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).