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

C21H16F3N5O2 — CID 23644878

IUPAC5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-6-4-15(5-7-16)27-20-29-28-19(30-20)17-2-1-11-26-18(17)8-3-14-9-12-25-13-10-14/h1-2,4-7,9-13H,3,8H2,(H,27,29)
InChIKeyDAEICTYVNLISOG-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.95
Rot. Bonds7

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

5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644878) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644878
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-6-4-15(5-7-16)27-20-29-28-19(30-20)17-2-1-11-26-18(17)8-3-14-9-12-25-13-10-14/h1-2,4-7,9-13H,3,8H2,(H,27,29)
InChIKeyDAEICTYVNLISOG-UHFFFAOYSA-N
XLogP4.95
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644878) is 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1.
What is the InChIKey of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is DAEICTYVNLISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)31-16-6-4-15(5-7-16)27-20-29-28-19(30-20)17-2-1-11-26-18(17)8-3-14-9-12-25-13-10-14/h1-2,4-7,9-13H,3,8H2,(H,27,29).
What are the key properties of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 427.39 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).