3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

C14H9F3N4O4 — CID 59148429

IUPAC3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESCC(=O)Cc1nonc1-c1noc(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O4/c1-7(22)5-10-11(19-25-18-10)12-20-24-13(23)21(12)9-4-2-3-8(6-9)14(15,16)17/h2-4,6H,5H2,1H3
InChIKeyUUVCGFDGXITDTC-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (PubChem CID 59148429) has the molecular formula C14H9F3N4O4 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
PubChem CID59148429
Molecular FormulaC14H9F3N4O4
Molecular Weight354.24 g/mol
Exact Mass354.06
IUPAC Name3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESCC(=O)Cc1nonc1-c1noc(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O4/c1-7(22)5-10-11(19-25-18-10)12-20-24-13(23)21(12)9-4-2-3-8(6-9)14(15,16)17/h2-4,6H,5H2,1H3
InChIKeyUUVCGFDGXITDTC-UHFFFAOYSA-N
XLogP2.03
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (CID 59148429) is 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is CC(=O)Cc1nonc1-c1noc(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The InChIKey is UUVCGFDGXITDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O4/c1-7(22)5-10-11(19-25-18-10)12-20-24-13(23)21(12)9-4-2-3-8(6-9)14(15,16)17/h2-4,6H,5H2,1H3.
What are the key properties of 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one has a molecular weight of 354.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxopropyl)-1,2,5-oxadiazol-3-yl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).