2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone

C21H18F3N3O3 — CID 68689913

IUPAC2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H18F3N3O3/c22-15-11-17(24)16(23)10-14(15)21-25-20(26-30-21)18-8-4-5-9-27(18)19(28)12-29-13-6-2-1-3-7-13/h1-3,6-7,10-11,18H,4-5,8-9,12H2/t18-/m1/s1
InChIKeyJWHZIZHOJQOKRT-GOSISDBHSA-N
MW417.39 g/mol
LogP4.29
Rot. Bonds5

About 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 68689913) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
PubChem CID68689913
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C21H18F3N3O3/c22-15-11-17(24)16(23)10-14(15)21-25-20(26-30-21)18-8-4-5-9-27(18)19(28)12-29-13-6-2-1-3-7-13/h1-3,6-7,10-11,18H,4-5,8-9,12H2/t18-/m1/s1
InChIKeyJWHZIZHOJQOKRT-GOSISDBHSA-N
XLogP4.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone (CID 68689913) is 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is JWHZIZHOJQOKRT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-15-11-17(24)16(23)10-14(15)21-25-20(26-30-21)18-8-4-5-9-27(18)19(28)12-29-13-6-2-1-3-7-13/h1-3,6-7,10-11,18H,4-5,8-9,12H2/t18-/m1/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 417.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-[5-(2,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68689913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).