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

C16H9F3N4O2 — CID 71973445

IUPAC3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ncccn2)n1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)12-6-4-11(5-7-12)3-1-10-23-14(22-25-15(23)24)13-20-8-2-9-21-13/h2,4-9H,10H2
InChIKeyGEFGVUHIJLZNMI-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.36
Rot. Bonds2

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

3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one (PubChem CID 71973445) has the molecular formula C16H9F3N4O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
PubChem CID71973445
Molecular FormulaC16H9F3N4O2
Molecular Weight346.27 g/mol
Exact Mass346.07
IUPAC Name3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ncccn2)n1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)12-6-4-11(5-7-12)3-1-10-23-14(22-25-15(23)24)13-20-8-2-9-21-13/h2,4-9H,10H2
InChIKeyGEFGVUHIJLZNMI-UHFFFAOYSA-N
XLogP2.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
CID 71973444
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
CID 90202890
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51102971
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole
CID 96536036
3-thiophen-2-yl-5-[[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 155950241
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
2-[(5-oxo-3-pyridin-2-yl-1,2,4-oxadiazol-4-yl)methyl]benzonitrile
CID 51102940
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368950

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one (CID 71973445) is 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2ncccn2)n1CC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The InChIKey is GEFGVUHIJLZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2/c17-16(18,19)12-6-4-11(5-7-12)3-1-10-23-14(22-25-15(23)24)13-20-8-2-9-21-13/h2,4-9H,10H2.
What are the key properties of 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one has a molecular weight of 346.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 71973445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).