(5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione

C20H16ClFN4O4 — CID 99115182

About (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 99115182) has the molecular formula C20H16ClFN4O4 and a molecular weight of 430.82 g/mol. Its IUPAC name is (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 99115182
• Molecular Formula: C20H16ClFN4O4
• Molecular Weight: 430.82 g/mol
• Exact Mass: 430.08
• IUPAC Name: (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1cccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(F)cc4Cl)C3=O)n2)c1
• InChI: InChI=1S/C20H16ClFN4O4/c1-20(14-7-6-12(22)9-15(14)21)18(27)26(19(28)24-20)10-16-23-17(25-30-16)11-4-3-5-13(8-11)29-2/h3-9H,10H2,1-2H3,(H,24,28)/t20-/m0/s1
• InChIKey: NYSHBNHYFGWPDY-FQEVSTJZSA-N
• XLogP: 3.50
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.82
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione (CID 99115182) is (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione is COc1cccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(F)cc4Cl)C3=O)n2)c1.

What is the InChIKey of (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is NYSHBNHYFGWPDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16ClFN4O4/c1-20(14-7-6-12(22)9-15(14)21)18(27)26(19(28)24-20)10-16-23-17(25-30-16)11-4-3-5-13(8-11)29-2/h3-9H,10H2,1-2H3,(H,24,28)/t20-/m0/s1.

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

(5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 430.82 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 99115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).