[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C18H16F4N6O5 — CID 138505767

IUPAC[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H16F4N6O5/c1-7(29)31-6-13-17(32-8(2)30)16(15(22)18(33-13)25-26-23)28-5-12(24-27-28)9-3-10(19)14(21)11(20)4-9/h3-5,13,15-18H,6H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyMRXKJNJZQBYADR-FXXCCUJSSA-N
MW472.36 g/mol
LogP2.77
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 138505767) has the molecular formula C18H16F4N6O5 and a molecular weight of 472.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID138505767
Molecular FormulaC18H16F4N6O5
Molecular Weight472.36 g/mol
Exact Mass472.11
IUPAC Name[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H16F4N6O5/c1-7(29)31-6-13-17(32-8(2)30)16(15(22)18(33-13)25-26-23)28-5-12(24-27-28)9-3-10(19)14(21)11(20)4-9/h3-5,13,15-18H,6H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyMRXKJNJZQBYADR-FXXCCUJSSA-N
XLogP2.77
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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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
US11267811, Example 3
CID 138516470
US11267811, Example 17
CID 138516937
US11267811, Example 10
CID 156376700
US20230295182, Example 3.01
CID 163238374
US20230295182, Example 1.03
CID 163238376
US20230295182, Example 2.26
CID 163238389
US20230295182, Example 1.68
CID 163238421
US20230295182, Example 1.01
CID 163238438
US20230295182, Example 1.38
CID 163238442
US20230295182, Example 1.08
CID 163238445

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 138505767) is [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is MRXKJNJZQBYADR-FXXCCUJSSA-N. The full InChI is InChI=1S/C18H16F4N6O5/c1-7(29)31-6-13-17(32-8(2)30)16(15(22)18(33-13)25-26-23)28-5-12(24-27-28)9-3-10(19)14(21)11(20)4-9/h3-5,13,15-18H,6H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 472.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-azido-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138505767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).