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

C18H18F3N3O5 — CID 138516698

IUPAC[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H18F3N3O5/c1-9(25)28-8-16-18(29-10(2)26)15(3-4-27-16)24-7-14(22-23-24)11-5-12(19)17(21)13(20)6-11/h5-7,15-16,18H,3-4,8H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyHHIPUJKCKZLXBO-NUJGCVRESA-N
MW413.35 g/mol
LogP2.19
Rot. Bonds5

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

[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 138516698) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID138516698
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OCC[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H18F3N3O5/c1-9(25)28-8-16-18(29-10(2)26)15(3-4-27-16)24-7-14(22-23-24)11-5-12(19)17(21)13(20)6-11/h5-7,15-16,18H,3-4,8H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyHHIPUJKCKZLXBO-NUJGCVRESA-N
XLogP2.19
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 138516698) is [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OCC[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is HHIPUJKCKZLXBO-NUJGCVRESA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-9(25)28-8-16-18(29-10(2)26)15(3-4-27-16)24-7-14(22-23-24)11-5-12(19)17(21)13(20)6-11/h5-7,15-16,18H,3-4,8H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 413.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138516698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).