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

C26H24F3N3O5 — CID 131709469

IUPAC2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-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/C26H24F3N3O5/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/h4-7,9,11,16,19H,8,10,12H2,1-3H3,(H,34,35)
InChIKeyJCWFDQCOTOJJTN-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.12
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)-1,3-diazinane-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)-1,3-diazinane-5-carboxylic acid (PubChem CID 131709469) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 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)-1,3-diazinane-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)-1,3-diazinane-5-carboxylic acid
PubChem CID131709469
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-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/C26H24F3N3O5/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/h4-7,9,11,16,19H,8,10,12H2,1-3H3,(H,34,35)
InChIKeyJCWFDQCOTOJJTN-UHFFFAOYSA-N
XLogP4.12
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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)-1,3-diazinane-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)-1,3-diazinane-5-carboxylic acid (CID 131709469) is 2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-diazinane-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)-1,3-diazinane-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)-1,3-diazinane-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)-1,3-diazinane-5-carboxylic acid?
The InChIKey is JCWFDQCOTOJJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/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/h4-7,9,11,16,19H,8,10,12H2,1-3H3,(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)-1,3-diazinane-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)-1,3-diazinane-5-carboxylic acid has a molecular weight of 515.49 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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)-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).