1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

C18H20F3N3O5 — CID 9285424

About 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (PubChem CID 9285424) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.

Molecular Properties

• Compound Name: 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
• PubChem CID: 9285424
• Molecular Formula: C18H20F3N3O5
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.14
• IUPAC Name: 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
• SMILES: COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)C(=O)N(CC(F)(F)F)C2=O)c1
• InChI: InChI=1S/C18H20F3N3O5/c1-28-11-5-6-14(29-2)12(8-11)13-4-3-7-22(13)10-24-16(26)15(25)23(17(24)27)9-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: TUGPWTPKUROPOX-ZDUSSCGKSA-N
• XLogP: 2.15
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?

The IUPAC name of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (CID 9285424) is 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.

What is the SMILES notation for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?

The canonical SMILES for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)C(=O)N(CC(F)(F)F)C2=O)c1.

What is the InChIKey of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?

The InChIKey is TUGPWTPKUROPOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-28-11-5-6-14(29-2)12(8-11)13-4-3-7-22(13)10-24-16(26)15(25)23(17(24)27)9-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1.

What are the key properties of 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?

1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione has a molecular weight of 415.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 9285424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).