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

C30H30F3N5S — CID 100528760

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

(4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100528760) has the molecular formula C30H30F3N5S and a molecular weight of 549.67 g/mol. Its IUPAC name is (4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100528760
• Molecular Formula: C30H30F3N5S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.22
• IUPAC Name: (4R,5R)-1-(3-anilinopropyl)-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)N2CCCNc2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F3N5S/c1-20-18-25(21(2)38(20)24-13-8-10-22(19-24)30(31,32)33)28-27(26-14-6-7-15-35-26)36-29(39)37(28)17-9-16-34-23-11-4-3-5-12-23/h3-8,10-15,18-19,27-28,34H,9,16-17H2,1-2H3,(H,36,39)/t27-,28+/m0/s1
• InChIKey: XREPKZKFXUQCEW-WUFINQPMSA-N
• XLogP: 6.98
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100528760) is (4R,5R)-1-(3-anilinopropyl)-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-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-(3-anilinopropyl)-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)N2CCCNc2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is XREPKZKFXUQCEW-WUFINQPMSA-N. The full InChI is InChI=1S/C30H30F3N5S/c1-20-18-25(21(2)38(20)24-13-8-10-22(19-24)30(31,32)33)28-27(26-14-6-7-15-35-26)36-29(39)37(28)17-9-16-34-23-11-4-3-5-12-23/h3-8,10-15,18-19,27-28,34H,9,16-17H2,1-2H3,(H,36,39)/t27-,28+/m0/s1.

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

(4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 549.67 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100528760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).