ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

C24H23F3N4O4 — CID 131709340

IUPACethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(cnn3C)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C24H23F3N4O4/c1-4-35-22(33)18-13-30(17-8-9-20-16(10-17)11-28-29(20)3)23(34)31(21(18)32)12-15-6-5-7-19(14(15)2)24(25,26)27/h5-11,18H,4,12-13H2,1-3H3
InChIKeyYBJCOGPMQFNKOM-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.05
Rot. Bonds5

About ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 131709340) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
PubChem CID131709340
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Nameethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(cnn3C)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C24H23F3N4O4/c1-4-35-22(33)18-13-30(17-8-9-20-16(10-17)11-28-29(20)3)23(34)31(21(18)32)12-15-6-5-7-19(14(15)2)24(25,26)27/h5-11,18H,4,12-13H2,1-3H3
InChIKeyYBJCOGPMQFNKOM-UHFFFAOYSA-N
XLogP4.05
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1-propan-2-ylbenzimidazol-5-yl)-1,3-diazinane-5-carboxylate
CID 131709347
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
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-(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-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138753044
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
ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
CID 131709365
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate
CID 118065082

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate (CID 131709340) is ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(cnn3C)c2)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is YBJCOGPMQFNKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-4-35-22(33)18-13-30(17-8-9-20-16(10-17)11-28-29(20)3)23(34)31(21(18)32)12-15-6-5-7-19(14(15)2)24(25,26)27/h5-11,18H,4,12-13H2,1-3H3.
What are the key properties of ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate?
ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylindazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).