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

C19H23ClF2N4O3 — CID 121437811

IUPAC5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)c(Cl)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C19H23ClF2N4O3/c1-10(8-19(3)17(28)23-18(29)24-19)16(27)25-4-5-26(11(2)9-25)12-6-13(21)15(20)14(22)7-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,23,24,28,29)/t10?,11-,19?/m0/s1
InChIKeyZIXRMLDHKPIARA-JVIGMCFJSA-N
MW428.87 g/mol
LogP2.28
Rot. Bonds4

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

5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437811) has the molecular formula C19H23ClF2N4O3 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121437811
Molecular FormulaC19H23ClF2N4O3
Molecular Weight428.87 g/mol
Exact Mass428.14
IUPAC Name5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)c(Cl)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C19H23ClF2N4O3/c1-10(8-19(3)17(28)23-18(29)24-19)16(27)25-4-5-26(11(2)9-25)12-6-13(21)15(20)14(22)7-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,23,24,28,29)/t10?,11-,19?/m0/s1
InChIKeyZIXRMLDHKPIARA-JVIGMCFJSA-N
XLogP2.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

Aldumastat
CID 121448788
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761
2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3909305
N-(4-chlorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(prop-2-en-1-yl)imidazolidin-4-yl]acetamide
CID 2980959
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-(3,5-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437811) is 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(F)c(Cl)c(F)c2)[C@@H](C)C1.
What is the InChIKey of 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is ZIXRMLDHKPIARA-JVIGMCFJSA-N. The full InChI is InChI=1S/C19H23ClF2N4O3/c1-10(8-19(3)17(28)23-18(29)24-19)16(27)25-4-5-26(11(2)9-25)12-6-13(21)15(20)14(22)7-12/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,23,24,28,29)/t10?,11-,19?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 428.87 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).