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

C21H12F5N3O6 — CID 174178580

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

2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid (PubChem CID 174178580) has the molecular formula C21H12F5N3O6 and a molecular weight of 497.33 g/mol. Its IUPAC name is 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
• PubChem CID: 174178580
• Molecular Formula: C21H12F5N3O6
• Molecular Weight: 497.33 g/mol
• Exact Mass: 497.06
• IUPAC Name: 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cc(F)ccc3OCC(=O)O)c(C#N)cc2F)c1=O
• InChI: InChI=1S/C21H12F5N3O6/c1-28-17(21(24,25)26)7-18(30)29(20(28)33)13-6-15(10(8-27)4-12(13)23)35-16-5-11(22)2-3-14(16)34-9-19(31)32/h2-7H,9H2,1H3,(H,31,32)
• InChIKey: XOTJZYQFFBWNRB-UHFFFAOYSA-N
• XLogP: 2.96
• 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	497.33
LogP ≤ 5	2.96
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]-4-fluorophenoxy]acetic acid?

The IUPAC name of 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid (CID 174178580) is 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic 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]-4-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cc(F)ccc3OCC(=O)O)c(C#N)cc2F)c1=O.

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

The InChIKey is XOTJZYQFFBWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N3O6/c1-28-17(21(24,25)26)7-18(30)29(20(28)33)13-6-15(10(8-27)4-12(13)23)35-16-5-11(22)2-3-14(16)34-9-19(31)32/h2-7H,9H2,1H3,(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]-4-fluorophenoxy]acetic acid?

2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid has a molecular weight of 497.33 g/mol, XLogP of 2.96, 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]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 174178580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).