2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid

C21H19ClF4N2O5 — CID 174301704

About 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 174301704) has the molecular formula C21H19ClF4N2O5 and a molecular weight of 490.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 174301704
• Molecular Formula: C21H19ClF4N2O5
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.09
• IUPAC Name: 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1c(F)cc(CN2C(=O)CN(C3=CCC(C(F)(F)F)C=C3)C2=O)cc1Cl)C(=O)O
• InChI: InChI=1S/C21H19ClF4N2O5/c1-20(2,18(30)31)33-17-14(22)7-11(8-15(17)23)9-28-16(29)10-27(19(28)32)13-5-3-12(4-6-13)21(24,25)26/h3,5-8,12H,4,9-10H2,1-2H3,(H,30,31)
• InChIKey: OQYUHHJFPNRQGX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid (CID 174301704) is 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(F)cc(CN2C(=O)CN(C3=CCC(C(F)(F)F)C=C3)C2=O)cc1Cl)C(=O)O.

What is the InChIKey of 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid?

The InChIKey is OQYUHHJFPNRQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O5/c1-20(2,18(30)31)33-17-14(22)7-11(8-15(17)23)9-28-16(29)10-27(19(28)32)13-5-3-12(4-6-13)21(24,25)26/h3,5-8,12H,4,9-10H2,1-2H3,(H,30,31).

What are the key properties of 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid?

2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 490.84 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 174301704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).