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

C23H17F3N4O — CID 89127762

IUPAC5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESC=C(Cc1ccncc1)c1ccccc1-c1nnc(Nc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H17F3N4O/c1-15(13-16-9-11-27-12-10-16)19-7-2-3-8-20(19)21-29-30-22(31-21)28-18-6-4-5-17(14-18)23(24,25)26/h2-12,14H,1,13H2,(H,28,30)
InChIKeyFZTHINAJQINTMU-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.15
Rot. Bonds6

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

5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 89127762) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID89127762
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESC=C(Cc1ccncc1)c1ccccc1-c1nnc(Nc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C23H17F3N4O/c1-15(13-16-9-11-27-12-10-16)19-7-2-3-8-20(19)21-29-30-22(31-21)28-18-6-4-5-17(14-18)23(24,25)26/h2-12,14H,1,13H2,(H,28,30)
InChIKeyFZTHINAJQINTMU-UHFFFAOYSA-N
XLogP6.15
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 89127762) is 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is C=C(Cc1ccncc1)c1ccccc1-c1nnc(Nc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FZTHINAJQINTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-15(13-16-9-11-27-12-10-16)19-7-2-3-8-20(19)21-29-30-22(31-21)28-18-6-4-5-17(14-18)23(24,25)26/h2-12,14H,1,13H2,(H,28,30).
What are the key properties of 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 422.41 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-pyridin-4-ylprop-1-en-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 89127762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).