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

C21H16ClF2N5O2 — CID 23644877

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644877) has the molecular formula C21H16ClF2N5O2 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 23644877
• Molecular Formula: C21H16ClF2N5O2
• Molecular Weight: 443.84 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
• SMILES: FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
• InChI: InChI=1S/C21H16ClF2N5O2/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)
• InChIKey: BJGRIFQHDVCHMB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.84
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 23644877) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is BJGRIFQHDVCHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O2/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 N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 443.84 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).