1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea

C29H26F8N2O2 — CID 59458365

About 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea

1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 59458365) has the molecular formula C29H26F8N2O2 and a molecular weight of 586.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 59458365
• Molecular Formula: C29H26F8N2O2
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C29H26F8N2O2/c30-22-14-21(15-24(16-22)41-29(36,37)25(31)32)27(17-18-6-2-1-3-7-18,39-26(40)38-23-8-4-5-9-23)19-10-12-20(13-11-19)28(33,34)35/h1-3,6-7,10-16,23,25H,4-5,8-9,17H2,(H2,38,39,40)
• InChIKey: ZJNWSOKNHACXBM-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 59458365) is 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea?

The InChIKey is ZJNWSOKNHACXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F8N2O2/c30-22-14-21(15-24(16-22)41-29(36,37)25(31)32)27(17-18-6-2-1-3-7-18,39-26(40)38-23-8-4-5-9-23)19-10-12-20(13-11-19)28(33,34)35/h1-3,6-7,10-16,23,25H,4-5,8-9,17H2,(H2,38,39,40).

What are the key properties of 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea?

1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 586.52 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 59458365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).