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

C22H16F3N3O3 — CID 158239514

IUPAC4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESO=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyVINNPCSFDSFXEL-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.62
Rot. Bonds7

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

4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (PubChem CID 158239514) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
PubChem CID158239514
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
SMILESO=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2
InChIKeyVINNPCSFDSFXEL-UHFFFAOYSA-N
XLogP5.62
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
CID 67349844
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
CID 159000305
[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite
CID 164881511
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methoxy-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 162564621
N-[2-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
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3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
N-[[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;hydrochloride
CID 53345358
2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 123768629
(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327767
3-(3-benzylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
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[4-(pyridine-2-carbonyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The IUPAC name of 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one (CID 158239514) is 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one.
What is the SMILES notation for 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The canonical SMILES for 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is O=C(CCCc1coc(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
The InChIKey is VINNPCSFDSFXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-22(24,25)21-27-19(28-31-21)16-9-4-8-15(12-16)18(29)11-5-10-17-13-30-20(26-17)14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2.
What are the key properties of 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one?
4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one has a molecular weight of 427.38 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one is sourced from PubChem (CID 158239514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).