1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C24H18F6N4O5 — CID 118091882

About 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118091882) has the molecular formula C24H18F6N4O5 and a molecular weight of 556.42 g/mol. Its IUPAC name is 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
• PubChem CID: 118091882
• Molecular Formula: C24H18F6N4O5
• Molecular Weight: 556.42 g/mol
• Exact Mass: 556.12
• IUPAC Name: 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
• SMILES: Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4CC(F)(F)F)c2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C24H18F6N4O5/c1-12-13(4-3-5-16(12)24(28,29)30)9-33-19(35)15(20(36)37)10-32(22(33)39)14-6-7-17-18(8-14)31(2)21(38)34(17)11-23(25,26)27/h3-8,10H,9,11H2,1-2H3,(H,36,37)
• InChIKey: VHVVQWAJAFVEIK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The IUPAC name of 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118091882) is 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The canonical SMILES for 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4CC(F)(F)F)c2=O)cccc1C(F)(F)F.

What is the InChIKey of 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The InChIKey is VHVVQWAJAFVEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O5/c1-12-13(4-3-5-16(12)24(28,29)30)9-33-19(35)15(20(36)37)10-32(22(33)39)14-6-7-17-18(8-14)31(2)21(38)34(17)11-23(25,26)27/h3-8,10H,9,11H2,1-2H3,(H,36,37).

What are the key properties of 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 556.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).