5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

C21H15F3N4O — CID 46908903

IUPAC5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O/c1-12-4-2-3-5-15(12)16-8-6-13(10-17(16)21(22,23)24)20-27-19(28-29-20)14-7-9-18(25)26-11-14/h2-11H,1H3,(H2,25,26)
InChIKeyZBUHZOVLSGNGKZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.38
Rot. Bonds3

About 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (PubChem CID 46908903) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
PubChem CID46908903
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O/c1-12-4-2-3-5-15(12)16-8-6-13(10-17(16)21(22,23)24)20-27-19(28-29-20)14-7-9-18(25)26-11-14/h2-11H,1H3,(H2,25,26)
InChIKeyZBUHZOVLSGNGKZ-UHFFFAOYSA-N
XLogP5.38
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (CID 46908903) is 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(F)(F)F.
What is the InChIKey of 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The InChIKey is ZBUHZOVLSGNGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-12-4-2-3-5-15(12)16-8-6-13(10-17(16)21(22,23)24)20-27-19(28-29-20)14-7-9-18(25)26-11-14/h2-11H,1H3,(H2,25,26).
What are the key properties of 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine has a molecular weight of 396.37 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 46908903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).