1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea

C34H38F4N4OS — CID 10100491

About 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea

1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 10100491) has the molecular formula C34H38F4N4OS and a molecular weight of 626.76 g/mol. Its IUPAC name is 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

• Compound Name: 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
• PubChem CID: 10100491
• Molecular Formula: C34H38F4N4OS
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
• SMILES: CCCCCCCN(CCCCCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C34H38F4N4OS/c1-2-3-4-5-7-20-42(34(43)39-30-19-18-28(37)23-29(30)38)21-8-6-9-22-44-33-40-31(24-10-14-26(35)15-11-24)32(41-33)25-12-16-27(36)17-13-25/h10-19,23H,2-9,20-22H2,1H3,(H,39,43)(H,40,41)
• InChIKey: SJNCAPNQNCLBMB-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	10.07
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 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?

The IUPAC name of 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 10100491) is 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

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

The canonical SMILES for 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(CCCCCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F.

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

The InChIKey is SJNCAPNQNCLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N4OS/c1-2-3-4-5-7-20-42(34(43)39-30-19-18-28(37)23-29(30)38)21-8-6-9-22-44-33-40-31(24-10-14-26(35)15-11-24)32(41-33)25-12-16-27(36)17-13-25/h10-19,23H,2-9,20-22H2,1H3,(H,39,43)(H,40,41).

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

1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 626.76 g/mol, XLogP of 10.07, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 10100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).