5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione

C25H24F7N3O3 — CID 10302647

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione

5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione (PubChem CID 10302647) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
• PubChem CID: 10302647
• Molecular Formula: C25H24F7N3O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.17
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
• SMILES: O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)C(=O)N1CCN1CCCC1
• InChI: InChI=1S/C25H24F7N3O3/c26-20-5-3-17(4-6-20)23(21(36)35(22(37)33-23)10-9-34-7-1-2-8-34)15-38-14-16-11-18(24(27,28)29)13-19(12-16)25(30,31)32/h3-6,11-13H,1-2,7-10,14-15H2,(H,33,37)
• InChIKey: XLYKJQHGQOBNOM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione (CID 10302647) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione is O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)C(=O)N1CCN1CCCC1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?

The InChIKey is XLYKJQHGQOBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c26-20-5-3-17(4-6-20)23(21(36)35(22(37)33-23)10-9-34-7-1-2-8-34)15-38-14-16-11-18(24(27,28)29)13-19(12-16)25(30,31)32/h3-6,11-13H,1-2,7-10,14-15H2,(H,33,37).

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione?

5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione has a molecular weight of 547.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 10302647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).