1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C22H22F3N3O5 — CID 138752959

IUPAC1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(NCCO)cc3)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O5/c1-13-14(3-2-4-18(13)22(23,24)25)11-28-19(30)17(20(31)32)12-27(21(28)33)16-7-5-15(6-8-16)26-9-10-29/h2-8,17,26,29H,9-12H2,1H3,(H,31,32)
InChIKeyPMBGWWUQUCPUBO-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.09
Rot. Bonds7

About 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138752959) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID138752959
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(NCCO)cc3)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O5/c1-13-14(3-2-4-18(13)22(23,24)25)11-28-19(30)17(20(31)32)12-27(21(28)33)16-7-5-15(6-8-16)26-9-10-29/h2-8,17,26,29H,9-12H2,1H3,(H,31,32)
InChIKeyPMBGWWUQUCPUBO-UHFFFAOYSA-N
XLogP3.09
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118064462
ethyl 1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709305
1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709431
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-2,4-dione
CID 132274496
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(5-oxo-1,2,4-thiadiazolidin-3-yl)-1,3-diazinane-2,4-dione
CID 132274500
2-[[3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274505
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxamide
CID 132274511
Methyl 3-[[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoate
CID 132274512
3-[[3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274513
N-(cyanomethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxamide
CID 132274514
3-Hydroxy-2-[[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274518
Ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
CID 138752896

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 138752959) is 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(NCCO)cc3)C2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is PMBGWWUQUCPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-13-14(3-2-4-18(13)22(23,24)25)11-28-19(30)17(20(31)32)12-27(21(28)33)16-7-5-15(6-8-16)26-9-10-29/h2-8,17,26,29H,9-12H2,1H3,(H,31,32).
What are the key properties of 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 465.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).