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

C21H26ClFN4O3 — CID 121437630

IUPAC5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-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)[C@@H](C)C1
InChIInChI=1S/C21H26ClFN4O3/c1-12(10-21(14-3-4-14)19(29)24-20(30)25-21)18(28)26-7-8-27(13(2)11-26)15-5-6-17(23)16(22)9-15/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H2,24,25,29,30)/t12?,13-,21?/m0/s1
InChIKeyKXFPWCKTSXRQIS-LAMFTWINSA-N
MW436.92 g/mol
LogP2.53
Rot. Bonds5

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

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 121437630) has the molecular formula C21H26ClFN4O3 and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID121437630
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-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)[C@@H](C)C1
InChIInChI=1S/C21H26ClFN4O3/c1-12(10-21(14-3-4-14)19(29)24-20(30)25-21)18(28)26-7-8-27(13(2)11-26)15-5-6-17(23)16(22)9-15/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H2,24,25,29,30)/t12?,13-,21?/m0/s1
InChIKeyKXFPWCKTSXRQIS-LAMFTWINSA-N
XLogP2.53
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.53
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

Aldumastat
CID 121448788
N-(5-chloro-2-methylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 4779526
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437569
(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
CID 121437667
5-Cyclopropyl-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437693
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclobutylimidazolidine-2,4-dione
CID 121437752
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-phenylimidazolidine-2,4-dione
CID 121437768
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437773
5-[3-[4-(3,5-Dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437795
(5R)-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437821
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 121437858
5-cyclopropyl-5-[3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437894

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 121437630) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-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)[C@@H](C)C1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is KXFPWCKTSXRQIS-LAMFTWINSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-12(10-21(14-3-4-14)19(29)24-20(30)25-21)18(28)26-7-8-27(13(2)11-26)15-5-6-17(23)16(22)9-15/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H2,24,25,29,30)/t12?,13-,21?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 436.92 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 121437630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).