[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

C18H12F3N3O5 — CID 7578159

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F3N3O5/c19-11-6-7-12(16(21)15(11)20)22-13(25)9-28-14(26)8-24-18(27)29-17(23-24)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,22,25)
InChIKeyDVWGRZBNFPBQBN-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.10
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (PubChem CID 7578159) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
PubChem CID7578159
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F3N3O5/c19-11-6-7-12(16(21)15(11)20)22-13(25)9-28-14(26)8-24-18(27)29-17(23-24)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,22,25)
InChIKeyDVWGRZBNFPBQBN-UHFFFAOYSA-N
XLogP2.10
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (CID 7578159) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is O=C(COC(=O)Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The InChIKey is DVWGRZBNFPBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c19-11-6-7-12(16(21)15(11)20)22-13(25)9-28-14(26)8-24-18(27)29-17(23-24)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,22,25).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate has a molecular weight of 407.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is sourced from PubChem (CID 7578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).