3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid

C25H20ClF3N4O6 — CID 118092091

IUPAC3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(CC2CCO2)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21
InChIInChI=1S/C25H20ClF3N4O6/c1-30-18-6-5-14(9-19(18)32(23(30)37)11-15-7-8-39-15)31-12-16(22(35)36)21(34)33(24(31)38)10-13-3-2-4-17(20(13)26)25(27,28)29/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,35,36)
InChIKeyHWTQSGLYLOGGCD-UHFFFAOYSA-N
MW564.90 g/mol
LogP2.86
Rot. Bonds6

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118092091) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118092091
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(CC2CCO2)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21
InChIInChI=1S/C25H20ClF3N4O6/c1-30-18-6-5-14(9-19(18)32(23(30)37)11-15-7-8-39-15)31-12-16(22(35)36)21(34)33(24(31)38)10-13-3-2-4-17(20(13)26)25(27,28)29/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,35,36)
InChIKeyHWTQSGLYLOGGCD-UHFFFAOYSA-N
XLogP2.86
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163686891
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
CID 118092090
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668
1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065301
3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl]-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163880786
1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123469100
1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123505662

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118092091) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid is Cn1c(=O)n(CC2CCO2)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is HWTQSGLYLOGGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O6/c1-30-18-6-5-14(9-19(18)32(23(30)37)11-15-7-8-39-15)31-12-16(22(35)36)21(34)33(24(31)38)10-13-3-2-4-17(20(13)26)25(27,28)29/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,35,36).
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 564.90 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118092091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).