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

C20H26ClFN4O4 — CID 121437836

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

5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437836) has the molecular formula C20H26ClFN4O4 and a molecular weight of 440.90 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 121437836
• Molecular Formula: C20H26ClFN4O4
• Molecular Weight: 440.90 g/mol
• Exact Mass: 440.16
• IUPAC Name: 5-[3-[(3S)-4-(3-chloro-5-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(c2cc(F)cc(Cl)c2)[C@@H](C)C1
• InChI: InChI=1S/C20H26ClFN4O4/c1-12-10-25(4-5-26(12)16-7-14(21)6-15(22)8-16)17(27)13(11-30-3)9-20(2)18(28)23-19(29)24-20/h6-8,12-13H,4-5,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13?,20?/m0/s1
• InChIKey: ZYZCLCKLVVRWJA-MEVBUXLWSA-N
• XLogP: 1.77
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.90
LogP ≤ 5	1.77
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-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437836) is 5-[3-[(3S)-4-(3-chloro-5-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-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-5-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(c2cc(F)cc(Cl)c2)[C@@H](C)C1.

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

The InChIKey is ZYZCLCKLVVRWJA-MEVBUXLWSA-N. The full InChI is InChI=1S/C20H26ClFN4O4/c1-12-10-25(4-5-26(12)16-7-14(21)6-15(22)8-16)17(27)13(11-30-3)9-20(2)18(28)23-19(29)24-20/h6-8,12-13H,4-5,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13?,20?/m0/s1.

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

5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 440.90 g/mol, XLogP of 1.77, 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-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).