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

C25H18F3N5O — CID 23644861

IUPAC5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1
InChIInChI=1S/C25H18F3N5O/c26-25(27,28)18-5-3-6-19(15-18)30-24-33-32-23(34-24)20-14-17-4-1-2-7-21(17)31-22(20)9-8-16-10-12-29-13-11-16/h1-7,10-15H,8-9H2,(H,30,33)
InChIKeyJNAFZOJBATVPDU-UHFFFAOYSA-N
MW461.45 g/mol
LogP6.23
Rot. Bonds6

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

5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644861) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644861
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1
InChIInChI=1S/C25H18F3N5O/c26-25(27,28)18-5-3-6-19(15-18)30-24-33-32-23(34-24)20-14-17-4-1-2-7-21(17)31-22(20)9-8-16-10-12-29-13-11-16/h1-7,10-15H,8-9H2,(H,30,33)
InChIKeyJNAFZOJBATVPDU-UHFFFAOYSA-N
XLogP6.23
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644861) is 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1.
What is the InChIKey of 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is JNAFZOJBATVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c26-25(27,28)18-5-3-6-19(15-18)30-24-33-32-23(34-24)20-14-17-4-1-2-7-21(17)31-22(20)9-8-16-10-12-29-13-11-16/h1-7,10-15H,8-9H2,(H,30,33).
What are the key properties of 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 461.45 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-pyridin-4-ylethyl)quinolin-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).