3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C23H16F6N4O5 — CID 118091908

IUPAC3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C23H16F6N4O5/c1-30-15-7-6-12(8-16(15)31(2)20(30)37)32-10-13(19(35)36)18(34)33(21(32)38)9-11-4-3-5-14(22(24,25)26)17(11)23(27,28)29/h3-8,10H,9H2,1-2H3,(H,35,36)
InChIKeyGNDMLCOKFVCRPP-UHFFFAOYSA-N
MW542.39 g/mol
LogP2.97
Rot. Bonds4

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

3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118091908) has the molecular formula C23H16F6N4O5 and a molecular weight of 542.39 g/mol. Its IUPAC name is 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118091908
Molecular FormulaC23H16F6N4O5
Molecular Weight542.39 g/mol
Exact Mass542.10
IUPAC Name3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C23H16F6N4O5/c1-30-15-7-6-12(8-16(15)31(2)20(30)37)32-10-13(19(35)36)18(34)33(21(32)38)9-11-4-3-5-14(22(24,25)26)17(11)23(27,28)29/h3-8,10H,9H2,1-2H3,(H,35,36)
InChIKeyGNDMLCOKFVCRPP-UHFFFAOYSA-N
XLogP2.97
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-Chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709390
3-[[3-Chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709392
1-[3-(Cyclopropylmethyl)-1-methyl-2-oxobenzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709396
1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709463
1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709491
1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709492
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid
CID 131709520
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118064462
1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 118065084
Ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709296
Ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709299
Ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709300

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 118091908) is 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4C(F)(F)F)c3=O)ccc21.
What is the InChIKey of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is GNDMLCOKFVCRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O5/c1-30-15-7-6-12(8-16(15)31(2)20(30)37)32-10-13(19(35)36)18(34)33(21(32)38)9-11-4-3-5-14(22(24,25)26)17(11)23(27,28)29/h3-8,10H,9H2,1-2H3,(H,35,36).
What are the key properties of 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 542.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).