5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C33H27F3N4OS — CID 133183385

About 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183385) has the molecular formula C33H27F3N4OS and a molecular weight of 584.67 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183385
• Molecular Formula: C33H27F3N4OS
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.19
• IUPAC Name: 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H27F3N4OS/c1-21-20-26(22(2)39(21)29-14-7-6-12-27(29)33(34,35)36)31-30(28-13-8-9-19-37-28)38-32(42)40(31)23-15-17-25(18-16-23)41-24-10-4-3-5-11-24/h3-20,30-31H,1-2H3,(H,38,42)
• InChIKey: BSGQGIJDCDSKOZ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183385) is 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is BSGQGIJDCDSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4OS/c1-21-20-26(22(2)39(21)29-14-7-6-12-27(29)33(34,35)36)31-30(28-13-8-9-19-37-28)38-32(42)40(31)23-15-17-25(18-16-23)41-24-10-4-3-5-11-24/h3-20,30-31H,1-2H3,(H,38,42).

What are the key properties of 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 584.67 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).