tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate

C21H27FN4O5 — CID 46419163

IUPACtert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H27FN4O5/c1-20(2,3)31-19(30)25-11-9-24(10-12-25)16(27)13-26-17(28)21(4,23-18(26)29)14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,29)
InChIKeyFZZIQVIOIKHTQK-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 46419163) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID46419163
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H27FN4O5/c1-20(2,3)31-19(30)25-11-9-24(10-12-25)16(27)13-26-17(28)21(4,23-18(26)29)14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,29)
InChIKeyFZZIQVIOIKHTQK-UHFFFAOYSA-N
XLogP1.67
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.67
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 tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate (CID 46419163) is tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is FZZIQVIOIKHTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-20(2,3)31-19(30)25-11-9-24(10-12-25)16(27)13-26-17(28)21(4,23-18(26)29)14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,29).
What are the key properties of tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).