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

C20H12ClF3N4O2 — CID 53476402

IUPAC5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ccnc(Cl)c4)cc3)o2)c1
InChIInChI=1S/C20H12ClF3N4O2/c21-17-11-16(8-9-25-17)29-15-6-4-12(5-7-15)18-27-28-19(30-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H,26,28)
InChIKeyANDCBCIVQJAAEG-UHFFFAOYSA-N
MW432.79 g/mol
LogP6.34
Rot. Bonds5

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

5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53476402) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID53476402
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Name5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ccnc(Cl)c4)cc3)o2)c1
InChIInChI=1S/C20H12ClF3N4O2/c21-17-11-16(8-9-25-17)29-15-6-4-12(5-7-15)18-27-28-19(30-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H,26,28)
InChIKeyANDCBCIVQJAAEG-UHFFFAOYSA-N
XLogP6.34
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 53476402) is 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ccnc(Cl)c4)cc3)o2)c1.
What is the InChIKey of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ANDCBCIVQJAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c21-17-11-16(8-9-25-17)29-15-6-4-12(5-7-15)18-27-28-19(30-18)26-14-3-1-2-13(10-14)20(22,23)24/h1-11H,(H,26,28).
What are the key properties of 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 432.79 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).