1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C23H18Cl2F3N3O5 — CID 131709451

IUPAC1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCN1C(=O)C(C)(Cl)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
InChIInChI=1S/C23H18Cl2F3N3O5/c1-22(25)15-8-12(6-7-16(15)29(2)20(22)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-4-3-5-14(17(11)24)23(26,27)28/h3-8,13H,9-10H2,1-2H3,(H,33,34)
InChIKeyFFKYBQUVSVKEJA-UHFFFAOYSA-N
MW544.31 g/mol
LogP4.46
Rot. Bonds4

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

1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709451) has the molecular formula C23H18Cl2F3N3O5 and a molecular weight of 544.31 g/mol. Its IUPAC name is 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID131709451
Molecular FormulaC23H18Cl2F3N3O5
Molecular Weight544.31 g/mol
Exact Mass543.06
IUPAC Name1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCN1C(=O)C(C)(Cl)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21
InChIInChI=1S/C23H18Cl2F3N3O5/c1-22(25)15-8-12(6-7-16(15)29(2)20(22)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-4-3-5-14(17(11)24)23(26,27)28/h3-8,13H,9-10H2,1-2H3,(H,33,34)
InChIKeyFFKYBQUVSVKEJA-UHFFFAOYSA-N
XLogP4.46
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709451) is 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is CN1C(=O)C(C)(Cl)c2cc(N3CC(C(=O)O)C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C3=O)ccc21.
What is the InChIKey of 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is FFKYBQUVSVKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O5/c1-22(25)15-8-12(6-7-16(15)29(2)20(22)35)30-10-13(19(33)34)18(32)31(21(30)36)9-11-4-3-5-14(17(11)24)23(26,27)28/h3-8,13H,9-10H2,1-2H3,(H,33,34).
What are the key properties of 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 544.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1,3-dimethyl-2-oxoindol-5-yl)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).