2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid

C26H22F3N3O5 — CID 90022698

IUPAC2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2cc(-n3cc(C(=O)O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C26H22F3N3O5/c1-25(2)18-11-13(7-9-20(18)30(3)23(25)36)31-12-16(22(34)35)21(33)32(24(31)37)19-10-8-14-15(19)5-4-6-17(14)26(27,28)29/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,34,35)
InChIKeySEXGUIWQLMSMTF-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.51
Rot. Bonds3

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

2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid (PubChem CID 90022698) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
PubChem CID90022698
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2cc(-n3cc(C(=O)O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C26H22F3N3O5/c1-25(2)18-11-13(7-9-20(18)30(3)23(25)36)31-12-16(22(34)35)21(33)32(24(31)37)19-10-8-14-15(19)5-4-6-17(14)26(27,28)29/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,34,35)
InChIKeySEXGUIWQLMSMTF-UHFFFAOYSA-N
XLogP3.51
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid (CID 90022698) is 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid is CN1C(=O)C(C)(C)c2cc(-n3cc(C(=O)O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.
What is the InChIKey of 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
The InChIKey is SEXGUIWQLMSMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c1-25(2)18-11-13(7-9-20(18)30(3)23(25)36)31-12-16(22(34)35)21(33)32(24(31)37)19-10-8-14-15(19)5-4-6-17(14)26(27,28)29/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,34,35).
What are the key properties of 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid?
2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid has a molecular weight of 513.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90022698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).