2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid

C22H15F4N3O6 — CID 174178528

About 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid

2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid (PubChem CID 174178528) has the molecular formula C22H15F4N3O6 and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid
• PubChem CID: 174178528
• Molecular Formula: C22H15F4N3O6
• Molecular Weight: 493.37 g/mol
• Exact Mass: 493.09
• IUPAC Name: 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid
• SMILES: CC(Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)C(=O)O
• InChI: InChI=1S/C22H15F4N3O6/c1-11(20(31)32)34-15-5-3-4-6-16(15)35-17-8-14(13(23)7-12(17)10-27)29-19(30)9-18(22(24,25)26)28(2)21(29)33/h3-9,11H,1-2H3,(H,31,32)
• InChIKey: SDRFIKDBCRYDHG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid?

The IUPAC name of 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid (CID 174178528) is 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid is CC(Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)C(=O)O.

What is the InChIKey of 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid?

The InChIKey is SDRFIKDBCRYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O6/c1-11(20(31)32)34-15-5-3-4-6-16(15)35-17-8-14(13(23)7-12(17)10-27)29-19(30)9-18(22(24,25)26)28(2)21(29)33/h3-9,11H,1-2H3,(H,31,32).

What are the key properties of 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid?

2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid has a molecular weight of 493.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 174178528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).