3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid

C19H12Cl3F3N4O3 — CID 89060588

About 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid

3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 89060588) has the molecular formula C19H12Cl3F3N4O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid
• PubChem CID: 89060588
• Molecular Formula: C19H12Cl3F3N4O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 505.99
• IUPAC Name: 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid
• SMILES: O=C(O)CCC1C=C(Cl)C(c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)=CC1Cl
• InChI: InChI=1S/C19H12Cl3F3N4O3/c20-11-5-10(12(21)3-8(11)1-2-15(30)31)16-27-18(32-28-16)14-7-29-6-9(19(23,24)25)4-13(22)17(29)26-14/h3-8,11H,1-2H2,(H,30,31)
• InChIKey: ACDAHRNQZULOKY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 93.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid (CID 89060588) is 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid.

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

The canonical SMILES for 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid is O=C(O)CCC1C=C(Cl)C(c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)=CC1Cl.

What is the InChIKey of 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid?

The InChIKey is ACDAHRNQZULOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3F3N4O3/c20-11-5-10(12(21)3-8(11)1-2-15(30)31)16-27-18(32-28-16)14-7-29-6-9(19(23,24)25)4-13(22)17(29)26-14/h3-8,11H,1-2H2,(H,30,31).

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

3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 507.68 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,6-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 89060588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).