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

C18H17F3N6O5 — CID 138505916

IUPAC[(2R,3S,4R,6R)-3-acetyloxy-6-azido-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[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H17F3N6O5/c1-8(28)30-7-15-18(31-9(2)29)14(5-16(32-15)24-25-22)27-6-13(23-26-27)10-3-11(19)17(21)12(20)4-10/h3-4,6,14-16,18H,5,7H2,1-2H3/t14-,15-,16-,18+/m1/s1
InChIKeyXVTMODRQYQRLIN-KONPQCLYSA-N
MW454.37 g/mol
LogP2.82
Rot. Bonds6

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

[(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 138505916) has the molecular formula C18H17F3N6O5 and a molecular weight of 454.37 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID138505916
Molecular FormulaC18H17F3N6O5
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name[(2R,3S,4R,6R)-3-acetyloxy-6-azido-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[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H17F3N6O5/c1-8(28)30-7-15-18(31-9(2)29)14(5-16(32-15)24-25-22)27-6-13(23-26-27)10-3-11(19)17(21)12(20)4-10/h3-4,6,14-16,18H,5,7H2,1-2H3/t14-,15-,16-,18+/m1/s1
InChIKeyXVTMODRQYQRLIN-KONPQCLYSA-N
XLogP2.82
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.82
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 138505916) is [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3-acetyloxy-6-azido-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[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is XVTMODRQYQRLIN-KONPQCLYSA-N. The full InChI is InChI=1S/C18H17F3N6O5/c1-8(28)30-7-15-18(31-9(2)29)14(5-16(32-15)24-25-22)27-6-13(23-26-27)10-3-11(19)17(21)12(20)4-10/h3-4,6,14-16,18H,5,7H2,1-2H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 454.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138505916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).