1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione

C20H15F3N4O3 — CID 167997703

IUPAC1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-4-5-13(11-14)17-24-16(30-25-17)12-26-9-10-27(19(29)18(26)28)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2
InChIKeyUQVFOCVFMAJLQB-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.13
Rot. Bonds4

About 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione

1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione (PubChem CID 167997703) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
PubChem CID167997703
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-4-5-13(11-14)17-24-16(30-25-17)12-26-9-10-27(19(29)18(26)28)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2
InChIKeyUQVFOCVFMAJLQB-UHFFFAOYSA-N
XLogP3.13
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione
CID 167997716
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
1-(2-methoxyphenyl)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167998101
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroindole-6-sulfonamide
CID 86974733
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione (CID 167997703) is 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione is O=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione?
The InChIKey is UQVFOCVFMAJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)14-6-4-5-13(11-14)17-24-16(30-25-17)12-26-9-10-27(19(29)18(26)28)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2.
What are the key properties of 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione?
1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione has a molecular weight of 416.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 167997703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).