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

C24H24F4N4O6 — CID 138752954

IUPAC1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCOCCNC(=O)Nc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1F
InChIInChI=1S/C24H24F4N4O6/c1-13-14(4-3-5-17(13)24(26,27)28)11-32-20(33)16(21(34)35)12-31(23(32)37)15-6-7-19(18(25)10-15)30-22(36)29-8-9-38-2/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,34,35)(H2,29,30,36)
InChIKeyFUOGBVPHDLQDEP-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.59
Rot. Bonds8

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

1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 138752954) has the molecular formula C24H24F4N4O6 and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID138752954
Molecular FormulaC24H24F4N4O6
Molecular Weight540.47 g/mol
Exact Mass540.16
IUPAC Name1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCOCCNC(=O)Nc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1F
InChIInChI=1S/C24H24F4N4O6/c1-13-14(4-3-5-17(13)24(26,27)28)11-32-20(33)16(21(34)35)12-31(23(32)37)15-6-7-19(18(25)10-15)30-22(36)29-8-9-38-2/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,34,35)(H2,29,30,36)
InChIKeyFUOGBVPHDLQDEP-UHFFFAOYSA-N
XLogP3.59
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752956
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
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-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709340
3-[(3-chloro-2-methylsulfanylphenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 138752949
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
1-(4-amino-2-fluorophenyl)-3-(2-methoxyethyl)urea
CID 118069861
1-(2-methoxyethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 47223994
1-[2-(2-methoxyethylamino)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 83036718
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
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752922
1-(4-chloro-2-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47032179

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 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) is 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is COCCNC(=O)Nc1ccc(N2CC(C(=O)O)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is FUOGBVPHDLQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O6/c1-13-14(4-3-5-17(13)24(26,27)28)11-32-20(33)16(21(34)35)12-31(23(32)37)15-6-7-19(18(25)10-15)30-22(36)29-8-9-38-2/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,34,35)(H2,29,30,36).
What are the key properties of 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 540.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-methoxyethylcarbamoylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 138752954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).