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

C23H21F3N4O5 — CID 138753044

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CNC(=O)C4)cc3)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(32)17(21(33)34)10-29(22(30)35)16-7-5-15(6-8-16)28-11-19(31)27-12-28/h2-8,17H,9-12H2,1H3,(H,27,31)(H,33,34)
InChIKeyLSXWJWKESZAPSE-UHFFFAOYSA-N
MW490.44 g/mol
LogP2.58
Rot. Bonds5

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (PubChem CID 138753044) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
PubChem CID138753044
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
SMILESCc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CNC(=O)C4)cc3)C2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(32)17(21(33)34)10-29(22(30)35)16-7-5-15(6-8-16)28-11-19(31)27-12-28/h2-8,17H,9-12H2,1H3,(H,27,31)(H,33,34)
InChIKeyLSXWJWKESZAPSE-UHFFFAOYSA-N
XLogP2.58
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 138753038
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752956
1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 138752954
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709340
ethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709507
ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 138752982
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752922
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709307
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate
CID 131709347
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224322

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid (CID 138753044) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is Cc1c(CN2C(=O)C(C(=O)O)CN(c3ccc(N4CNC(=O)C4)cc3)C2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
The InChIKey is LSXWJWKESZAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(32)17(21(33)34)10-29(22(30)35)16-7-5-15(6-8-16)28-11-19(31)27-12-28/h2-8,17H,9-12H2,1H3,(H,27,31)(H,33,34).
What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138753044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).