3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H14F3N3O — CID 25110232

IUPAC3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cncc(-c2noc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H14F3N3O/c1-13-9-16(12-25-11-13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(10-15)21(22,23)24/h2-12H,1H3
InChIKeyMPZKLKRHFBKICQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.79
Rot. Bonds3

About 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25110232) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25110232
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cncc(-c2noc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H14F3N3O/c1-13-9-16(12-25-11-13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(10-15)21(22,23)24/h2-12H,1H3
InChIKeyMPZKLKRHFBKICQ-UHFFFAOYSA-N
XLogP5.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 25110275
3-(5-chloro-3-pyridinyl)-5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 151927470
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391
5-(3,4-dimethylphenyl)-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole;5-(3,4-dimethylphenyl)-3-(5-methyl-3-pyridinyl)-1,2,4-oxadiazole;bis(5-(3,4-dimethylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole)
CID 159673647
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde
CID 89165480
(2S)-2-[1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 121306602
(2S)-2-[[(1R)-1-[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 56600373
5-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 25110321
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 11179414

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 25110232) is 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1cncc(-c2noc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is MPZKLKRHFBKICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-13-9-16(12-25-11-13)19-26-20(28-27-19)15-7-8-17(14-5-3-2-4-6-14)18(10-15)21(22,23)24/h2-12H,1H3.
What are the key properties of 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 381.36 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-pyridinyl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).