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

C19H24ClFN4O4 — CID 121448684

IUPAC5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C19H24ClFN4O4/c1-11-10-24(6-7-25(11)12-4-5-14(21)13(20)8-12)16(26)15(29-3)9-19(2)17(27)22-18(28)23-19/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,15?,19?/m0/s1
InChIKeyARKWLTIDHSJMOG-ANVVFMFZSA-N
MW426.88 g/mol
LogP1.52
Rot. Bonds5

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

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121448684) has the molecular formula C19H24ClFN4O4 and a molecular weight of 426.88 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121448684
Molecular FormulaC19H24ClFN4O4
Molecular Weight426.88 g/mol
Exact Mass426.15
IUPAC Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C19H24ClFN4O4/c1-11-10-24(6-7-25(11)12-4-5-14(21)13(20)8-12)16(26)15(29-3)9-19(2)17(27)22-18(28)23-19/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,15?,19?/m0/s1
InChIKeyARKWLTIDHSJMOG-ANVVFMFZSA-N
XLogP1.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 51.52
H-Bond Donors ≤ 52
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 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121448684) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione is COC(CC1(C)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-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is ARKWLTIDHSJMOG-ANVVFMFZSA-N. The full InChI is InChI=1S/C19H24ClFN4O4/c1-11-10-24(6-7-25(11)12-4-5-14(21)13(20)8-12)16(26)15(29-3)9-19(2)17(27)22-18(28)23-19/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,15?,19?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 426.88 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121448684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).