methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C23H24FN3O5 — CID 5178974

IUPACmethyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(F)c3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C23H24FN3O5/c1-14(2)13-26-19(21(29)27(23(26)31)18-6-4-5-16(24)11-18)12-20(28)25-17-9-7-15(8-10-17)22(30)32-3/h4-11,14,19H,12-13H2,1-3H3,(H,25,28)
InChIKeyHRMWTZWERYLIPN-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.43
Rot. Bonds7

About methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 5178974) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID5178974
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Namemethyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(F)c3)C(=O)N2CC(C)C)cc1
InChIInChI=1S/C23H24FN3O5/c1-14(2)13-26-19(21(29)27(23(26)31)18-6-4-5-16(24)11-18)12-20(28)25-17-9-7-15(8-10-17)22(30)32-3/h4-11,14,19H,12-13H2,1-3H3,(H,25,28)
InChIKeyHRMWTZWERYLIPN-UHFFFAOYSA-N
XLogP3.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 5178974) is methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(F)c3)C(=O)N2CC(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is HRMWTZWERYLIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-14(2)13-26-19(21(29)27(23(26)31)18-6-4-5-16(24)11-18)12-20(28)25-17-9-7-15(8-10-17)22(30)32-3/h4-11,14,19H,12-13H2,1-3H3,(H,25,28).
What are the key properties of methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 441.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5178974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).