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

C22H17F3N4O5 — CID 118091935

IUPAC1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)[nH]c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O5/c1-11-12(4-3-5-15(11)22(23,24)25)9-29-18(30)14(19(31)32)10-28(21(29)34)13-6-7-17-16(8-13)26-20(33)27(17)2/h3-8,10H,9H2,1-2H3,(H,26,33)(H,31,32)
InChIKeyYKYGHOXXAISVFJ-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.25
Rot. Bonds4

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

1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118091935) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118091935
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)[nH]c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O5/c1-11-12(4-3-5-15(11)22(23,24)25)9-29-18(30)14(19(31)32)10-28(21(29)34)13-6-7-17-16(8-13)26-20(33)27(17)2/h3-8,10H,9H2,1-2H3,(H,26,33)(H,31,32)
InChIKeyYKYGHOXXAISVFJ-UHFFFAOYSA-N
XLogP2.25
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118091935) is 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxo-3H-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)[nH]c(=O)n4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is YKYGHOXXAISVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-11-12(4-3-5-15(11)22(23,24)25)9-29-18(30)14(19(31)32)10-28(21(29)34)13-6-7-17-16(8-13)26-20(33)27(17)2/h3-8,10H,9H2,1-2H3,(H,26,33)(H,31,32).
What are the key properties of 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 474.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).