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

C32H31F3N4OS — CID 100603970

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100603970) has the molecular formula C32H31F3N4OS and a molecular weight of 576.69 g/mol. Its IUPAC name is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100603970
• Molecular Formula: C32H31F3N4OS
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.22
• IUPAC Name: (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F3N4OS/c1-20-18-27(21(2)38(20)24-9-7-8-22(19-24)32(33,34)35)30-29(28-12-5-6-17-36-28)37-31(41)39(30)23-13-15-26(16-14-23)40-25-10-3-4-11-25/h5-9,12-19,25,29-30H,3-4,10-11H2,1-2H3,(H,37,41)/t29-,30+/m0/s1
• InChIKey: WCCBCHLQHCHXKO-XZWHSSHBSA-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 (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100603970) is (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c(C)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is WCCBCHLQHCHXKO-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H31F3N4OS/c1-20-18-27(21(2)38(20)24-9-7-8-22(19-24)32(33,34)35)30-29(28-12-5-6-17-36-28)37-31(41)39(30)23-13-15-26(16-14-23)40-25-10-3-4-11-25/h5-9,12-19,25,29-30H,3-4,10-11H2,1-2H3,(H,37,41)/t29-,30+/m0/s1.

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

(4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(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 (4R,5R)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100603970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).