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

C24H22F4N4O5 — CID 138752900

IUPACethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(N3CNC(=O)C3)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C24H22F4N4O5/c1-2-37-22(35)17-11-31(16-8-6-15(7-9-16)30-12-19(33)29-13-30)23(36)32(21(17)34)10-14-4-3-5-18(25)20(14)24(26,27)28/h3-9,17H,2,10-13H2,1H3,(H,29,33)
InChIKeyXXUQGAUKBOPPDP-UHFFFAOYSA-N
MW522.46 g/mol
LogP2.89
Rot. Bonds6

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

ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 138752900) has the molecular formula C24H22F4N4O5 and a molecular weight of 522.46 g/mol. Its IUPAC name is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID138752900
Molecular FormulaC24H22F4N4O5
Molecular Weight522.46 g/mol
Exact Mass522.15
IUPAC Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(N3CNC(=O)C3)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C24H22F4N4O5/c1-2-37-22(35)17-11-31(16-8-6-15(7-9-16)30-12-19(33)29-13-30)23(36)32(21(17)34)10-14-4-3-5-18(25)20(14)24(26,27)28/h3-9,17H,2,10-13H2,1H3,(H,29,33)
InChIKeyXXUQGAUKBOPPDP-UHFFFAOYSA-N
XLogP2.89
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate (CID 138752900) is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(N3CNC(=O)C3)cc2)C(=O)N(Cc2cccc(F)c2C(F)(F)F)C1=O.
What is the InChIKey of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is XXUQGAUKBOPPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5/c1-2-37-22(35)17-11-31(16-8-6-15(7-9-16)30-12-19(33)29-13-30)23(36)32(21(17)34)10-14-4-3-5-18(25)20(14)24(26,27)28/h3-9,17H,2,10-13H2,1H3,(H,29,33).
What are the key properties of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate?
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).