5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C21H16F3N5O — CID 23644882

IUPAC5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)16-3-5-17(6-4-16)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29)
InChIKeyHMLHYQQXLLJWBY-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.07
Rot. Bonds6

About 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644882) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644882
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)16-3-5-17(6-4-16)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29)
InChIKeyHMLHYQQXLLJWBY-UHFFFAOYSA-N
XLogP5.07
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644882) is 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1.
What is the InChIKey of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HMLHYQQXLLJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)16-3-5-17(6-4-16)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29).
What are the key properties of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 411.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).