3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol

C19H12Cl3F3N4O3 — CID 46236079

About 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol

3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol (PubChem CID 46236079) has the molecular formula C19H12Cl3F3N4O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
• PubChem CID: 46236079
• Molecular Formula: C19H12Cl3F3N4O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 505.99
• IUPAC Name: 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
• SMILES: OCCCOc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl
• InChI: InChI=1S/C19H12Cl3F3N4O3/c20-11-6-15(31-3-1-2-30)12(21)5-10(11)16-27-18(32-28-16)14-8-29-7-9(19(23,24)25)4-13(22)17(29)26-14/h4-8,30H,1-3H2
• InChIKey: NZJLBKQFVWVYSR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol?

The IUPAC name of 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol (CID 46236079) is 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol.

What is the SMILES notation for 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol?

The canonical SMILES for 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol is OCCCOc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl.

What is the InChIKey of 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol?

The InChIKey is NZJLBKQFVWVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3F3N4O3/c20-11-6-15(31-3-1-2-30)12(21)5-10(11)16-27-18(32-28-16)14-8-29-7-9(19(23,24)25)4-13(22)17(29)26-14/h4-8,30H,1-3H2.

What are the key properties of 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol?

3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol has a molecular weight of 507.68 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 46236079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).