ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate

C20H16Cl2F3N3O4 — CID 46939950

About ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 46939950) has the molecular formula C20H16Cl2F3N3O4 and a molecular weight of 490.27 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 46939950
• Molecular Formula: C20H16Cl2F3N3O4
• Molecular Weight: 490.27 g/mol
• Exact Mass: 489.05
• IUPAC Name: ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate
• SMILES: CCOC(=O)c1noc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)n1
• InChI: InChI=1S/C20H16Cl2F3N3O4/c1-3-31-18(29)16-27-17(32-28-16)11-4-5-13(14(21)8-11)10(2)19(30,20(23,24)25)12-6-7-26-15(22)9-12/h4-10,30H,3H2,1-2H3
• InChIKey: FNXIIFPSRRQQAO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.27
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate (CID 46939950) is ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)n1.

What is the InChIKey of ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The InChIKey is FNXIIFPSRRQQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4/c1-3-31-18(29)16-27-17(32-28-16)11-4-5-13(14(21)8-11)10(2)19(30,20(23,24)25)12-6-7-26-15(22)9-12/h4-10,30H,3H2,1-2H3.

What are the key properties of ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate?

ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 490.27 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 46939950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).