ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate

C20H25FN4O5 — CID 91821646

IUPACethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCC2NC(=O)N(Cc3cccc(F)c3)C2=O)CC1
InChIInChI=1S/C20H25FN4O5/c1-2-30-20(29)24-10-8-23(9-11-24)17(26)7-6-16-18(27)25(19(28)22-16)13-14-4-3-5-15(21)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H,22,28)
InChIKeyXNSCKGKQZBRMAP-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 91821646) has the molecular formula C20H25FN4O5 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate
PubChem CID91821646
Molecular FormulaC20H25FN4O5
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Nameethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCC2NC(=O)N(Cc3cccc(F)c3)C2=O)CC1
InChIInChI=1S/C20H25FN4O5/c1-2-30-20(29)24-10-8-23(9-11-24)17(26)7-6-16-18(27)25(19(28)22-16)13-14-4-3-5-15(21)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H,22,28)
InChIKeyXNSCKGKQZBRMAP-UHFFFAOYSA-N
XLogP1.33
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)acetyl]piperazine-1-carboxylate
CID 91821962
(5S)-3-[(3-fluorophenyl)methyl]-5-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]imidazolidine-2,4-dione
CID 97496508
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215
(5R)-3-[(3-fluorophenyl)methyl]-5-[2-oxo-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 124862563
3-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 91639201
N-[2-(dimethylamino)ethyl]-2-[(4R)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124864224
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 91640453
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47802432
3-[(4R)-1-[(3-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 125284795
2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 91640015

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate (CID 91821646) is ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCC2NC(=O)N(Cc3cccc(F)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is XNSCKGKQZBRMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5/c1-2-30-20(29)24-10-8-23(9-11-24)17(26)7-6-16-18(27)25(19(28)22-16)13-14-4-3-5-15(21)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H,22,28).
What are the key properties of ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91821646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).