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

C20H26ClFN4O4 — CID 121438010

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

(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione (PubChem CID 121438010) has the molecular formula C20H26ClFN4O4 and a molecular weight of 440.90 g/mol. Its IUPAC name is (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
• PubChem CID: 121438010
• Molecular Formula: C20H26ClFN4O4
• Molecular Weight: 440.90 g/mol
• Exact Mass: 440.16
• IUPAC Name: (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
• SMILES: COC[C@]1(C[C@H](C)C(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@@H](C)C2)NC(=O)NC1=O
• InChI: InChI=1S/C20H26ClFN4O4/c1-12(9-20(11-30-3)18(28)23-19(29)24-20)17(27)25-6-7-26(13(2)10-25)14-4-5-16(22)15(21)8-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13-,20-/m0/s1
• InChIKey: MKGHITYLXXYNMZ-QAJFTPDKSA-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 (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione (CID 121438010) is (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione is COC[C@]1(C[C@H](C)C(=O)N2CCN(c3ccc(F)c(Cl)c3)[C@@H](C)C2)NC(=O)NC1=O.

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

The InChIKey is MKGHITYLXXYNMZ-QAJFTPDKSA-N. The full InChI is InChI=1S/C20H26ClFN4O4/c1-12(9-20(11-30-3)18(28)23-19(29)24-20)17(27)25-6-7-26(13(2)10-25)14-4-5-16(22)15(21)8-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13-,20-/m0/s1.

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

(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-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 (5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 121438010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).