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

C25H22F3N3O5 — CID 118070246

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O5/c1-13-14(6-5-7-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-8-9-19-18(10-15)24(2,3)22(35)29(19)4/h5-10,12H,11H2,1-4H3,(H,33,34)
InChIKeyNWADAQBFTUDFGF-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.33
Rot. Bonds4

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid (PubChem CID 118070246) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
PubChem CID118070246
Molecular FormulaC25H22F3N3O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O5/c1-13-14(6-5-7-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-8-9-19-18(10-15)24(2,3)22(35)29(19)4/h5-10,12H,11H2,1-4H3,(H,33,34)
InChIKeyNWADAQBFTUDFGF-UHFFFAOYSA-N
XLogP3.33
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid (CID 118070246) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The InChIKey is NWADAQBFTUDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c1-13-14(6-5-7-17(13)25(26,27)28)11-31-20(32)16(21(33)34)12-30(23(31)36)15-8-9-19-18(10-15)24(2,3)22(35)29(19)4/h5-10,12H,11H2,1-4H3,(H,33,34).
What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid has a molecular weight of 501.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118070246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).