3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid

C24H19ClF3N3O5 — CID 118092090

IUPAC3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2ccc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)cc21
InChIInChI=1S/C24H19ClF3N3O5/c1-23(2)15-8-7-13(9-17(15)29(3)21(23)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-16(18(12)25)24(26,27)28/h4-9,11H,10H2,1-3H3,(H,33,34)
InChIKeyUZXOGEXFEOKCNG-UHFFFAOYSA-N
MW521.88 g/mol
LogP3.67
Rot. Bonds4

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid (PubChem CID 118092090) has the molecular formula C24H19ClF3N3O5 and a molecular weight of 521.88 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
PubChem CID118092090
Molecular FormulaC24H19ClF3N3O5
Molecular Weight521.88 g/mol
Exact Mass521.10
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2ccc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)cc21
InChIInChI=1S/C24H19ClF3N3O5/c1-23(2)15-8-7-13(9-17(15)29(3)21(23)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-16(18(12)25)24(26,27)28/h4-9,11H,10H2,1-3H3,(H,33,34)
InChIKeyUZXOGEXFEOKCNG-UHFFFAOYSA-N
XLogP3.67
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[3-hydroxy-1-methyl-2-oxo-3-(trifluoromethyl)indol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091940
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-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-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091
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
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
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023237
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
CID 121248542

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 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) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid is CN1C(=O)C(C)(C)c2ccc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)cc21.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid?
The InChIKey is UZXOGEXFEOKCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5/c1-23(2)15-8-7-13(9-17(15)29(3)21(23)35)30-11-14(20(33)34)19(32)31(22(30)36)10-12-5-4-6-16(18(12)25)24(26,27)28/h4-9,11H,10H2,1-3H3,(H,33,34).
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid?
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid has a molecular weight of 521.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-6-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118092090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).