1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea

C28H27F3N4O3S — CID 4559601

About 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4559601) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 4559601
• Molecular Formula: C28H27F3N4O3S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.18
• IUPAC Name: 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(-c2nc(SCCCNC(=O)Nc3ccccc3C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H27F3N4O3S/c1-37-20-12-8-18(9-13-20)24-25(19-10-14-21(38-2)15-11-19)35-27(34-24)39-17-5-16-32-26(36)33-23-7-4-3-6-22(23)28(29,30)31/h3-4,6-15H,5,16-17H2,1-2H3,(H,34,35)(H2,32,33,36)
• InChIKey: RKHYKJBKWQDEEO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 4559601) is 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is COc1ccc(-c2nc(SCCCNC(=O)Nc3ccccc3C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is RKHYKJBKWQDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-37-20-12-8-18(9-13-20)24-25(19-10-14-21(38-2)15-11-19)35-27(34-24)39-17-5-16-32-26(36)33-23-7-4-3-6-22(23)28(29,30)31/h3-4,6-15H,5,16-17H2,1-2H3,(H,34,35)(H2,32,33,36).

What are the key properties of 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 556.61 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4559601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).