5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C20H24ClFN4O3 — CID 137467951

IUPAC5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESCC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClFN4O3/c1-12(11-20(13-2-3-13)18(28)23-19(29)24-20)17(27)26-8-6-25(7-9-26)14-4-5-16(22)15(21)10-14/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,23,24,28,29)
InChIKeyPBTANZHZYDQUHD-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.14
Rot. Bonds5

About 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 137467951) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID137467951
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Name5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESCC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H24ClFN4O3/c1-12(11-20(13-2-3-13)18(28)23-19(29)24-20)17(27)26-8-6-25(7-9-26)14-4-5-16(22)15(21)10-14/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,23,24,28,29)
InChIKeyPBTANZHZYDQUHD-UHFFFAOYSA-N
XLogP2.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione
CID 121437689
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
5-cyclopropyl-5-[3-oxo-3-[4-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]piperazin-1-yl]propyl]imidazolidine-2,4-dione;ethane
CID 145108931
tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate
CID 121437721
5-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2-hydroxy-5-(methoxymethyl)-2-methylimidazolidin-4-one
CID 137468095
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
CID 137467859
5-cyclopropyl-5-[3-[4-[3-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 146266054
5-[3-[4-(3,5-dichloro-2-methylphenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 137468071
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methoxyethoxymethyl)imidazolidine-2,4-dione
CID 137467905
5-[3-[4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437982
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 137467951) is 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is CC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is PBTANZHZYDQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-12(11-20(13-2-3-13)18(28)23-19(29)24-20)17(27)26-8-6-25(7-9-26)14-4-5-16(22)15(21)10-14/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,23,24,28,29).
What are the key properties of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 422.89 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 137467951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).