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

C32H31F3N4OS — CID 133244163

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

1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244163) has the molecular formula C32H31F3N4OS and a molecular weight of 576.69 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244163
• Molecular Formula: C32H31F3N4OS
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H31F3N4OS/c1-20-19-25(21(2)38(20)28-13-6-5-11-26(28)32(33,34)35)30-29(27-12-7-8-18-36-27)37-31(41)39(30)22-14-16-24(17-15-22)40-23-9-3-4-10-23/h5-8,11-19,23,29-30H,3-4,9-10H2,1-2H3,(H,37,41)
• InChIKey: CVPGOMGQJWCHMA-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	8.01
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 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133244163) is 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1ccccc1C(F)(F)F.

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

The InChIKey is CVPGOMGQJWCHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4OS/c1-20-19-25(21(2)38(20)28-13-6-5-11-26(28)32(33,34)35)30-29(27-12-7-8-18-36-27)37-31(41)39(30)22-14-16-24(17-15-22)40-23-9-3-4-10-23/h5-8,11-19,23,29-30H,3-4,9-10H2,1-2H3,(H,37,41).

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

1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 576.69 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).