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

C18H17F4N3O5 — CID 142557939

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC[C@H](F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H17F4N3O5/c1-8(26)28-7-15-18(30-9(2)27)17(13(21)6-29-15)25-5-14(23-24-25)10-3-11(19)16(22)12(20)4-10/h3-5,13,15,17-18H,6-7H2,1-2H3/t13-,15+,17+,18-/m0/s1
InChIKeyGUWMHBNXRBJMEW-NZPGVSJUSA-N
MW431.34 g/mol
LogP2.14
Rot. Bonds5

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

[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 142557939) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID142557939
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC[C@H](F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H17F4N3O5/c1-8(26)28-7-15-18(30-9(2)27)17(13(21)6-29-15)25-5-14(23-24-25)10-3-11(19)16(22)12(20)4-10/h3-5,13,15,17-18H,6-7H2,1-2H3/t13-,15+,17+,18-/m0/s1
InChIKeyGUWMHBNXRBJMEW-NZPGVSJUSA-N
XLogP2.14
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.14
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,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 142557939) is [(2R,3R,4S,5R)-3-acetyloxy-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)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC[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)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is GUWMHBNXRBJMEW-NZPGVSJUSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-8(26)28-7-15-18(30-9(2)27)17(13(21)6-29-15)25-5-14(23-24-25)10-3-11(19)16(22)12(20)4-10/h3-5,13,15,17-18H,6-7H2,1-2H3/t13-,15+,17+,18-/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 431.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142557939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).