3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea

C34H40F2N4O2S — CID 10031590

About 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea (PubChem CID 10031590) has the molecular formula C34H40F2N4O2S and a molecular weight of 606.78 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea
• PubChem CID: 10031590
• Molecular Formula: C34H40F2N4O2S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.28
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea
• SMILES: CCCCCCCN(CCCCCS(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C34H40F2N4O2S/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-43(42)33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
• InChIKey: NBMUWFWUKFDWQX-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea (CID 10031590) is 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea is CCCCCCCN(CCCCCS(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea?

The InChIKey is NBMUWFWUKFDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O2S/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-43(42)33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39).

What are the key properties of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea?

3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea has a molecular weight of 606.78 g/mol, XLogP of 8.80, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-1-heptylurea is sourced from PubChem (CID 10031590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).