6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid

C18H10ClF7N2O3 — CID 178083475

About 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid

6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 178083475) has the molecular formula C18H10ClF7N2O3 and a molecular weight of 470.73 g/mol. Its IUPAC name is 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid
• PubChem CID: 178083475
• Molecular Formula: C18H10ClF7N2O3
• Molecular Weight: 470.73 g/mol
• Exact Mass: 470.03
• IUPAC Name: 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid
• SMILES: Cc1nc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)O
• InChI: InChI=1S/C18H10ClF7N2O3/c1-7-9(15(29)30)2-3-12(27-7)13-6-16(31-28-13,18(24,25)26)10-4-8(17(21,22)23)5-11(19)14(10)20/h2-5H,6H2,1H3,(H,29,30)
• InChIKey: MWPLQHKRWWSYIF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.73
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid?

The IUPAC name of 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid (CID 178083475) is 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid is Cc1nc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)O.

What is the InChIKey of 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid?

The InChIKey is MWPLQHKRWWSYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF7N2O3/c1-7-9(15(29)30)2-3-12(27-7)13-6-16(31-28-13,18(24,25)26)10-4-8(17(21,22)23)5-11(19)14(10)20/h2-5H,6H2,1H3,(H,29,30).

What are the key properties of 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid?

6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 470.73 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 178083475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).