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

C₂₀H₂₇FN₄O₄ — CID 121437714

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

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437714) has the molecular formula C₂₀H₂₇FN₄O₄ and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 121437714
• Molecular Formula: C₂₀H₂₇FN₄O₄
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.20
• IUPAC Name: 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
• SMILES: COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1
• InChI: InChI=1S/C20H27FN4O4/c1-13-11-24(7-8-25(13)16-6-4-5-15(21)9-16)17(26)14(12-29-3)10-20(2)18(27)22-19(28)23-20/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H2,22,23,27,28)/t13-,14?,20?/m0/s1
• InChIKey: AAKSWBJXMCVFFK-LTQQYIGLSA-N
• XLogP: 1.11
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437714) is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cccc(F)c2)[C@@H](C)C1.

What is the InChIKey of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is AAKSWBJXMCVFFK-LTQQYIGLSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-13-11-24(7-8-25(13)16-6-4-5-15(21)9-16)17(26)14(12-29-3)10-20(2)18(27)22-19(28)23-20/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H2,22,23,27,28)/t13-,14?,20?/m0/s1.

What are the key properties of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 406.46 g/mol, XLogP of 1.11, 6 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-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121437714 — identifiers, structure, computed properties (public domain)

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