1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea

C28H24F6N2O3 — CID 74065195

About 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea

1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea (PubChem CID 74065195) has the molecular formula C28H24F6N2O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea
• PubChem CID: 74065195
• Molecular Formula: C28H24F6N2O3
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea
• SMILES: O=CC1CC(NC(=O)NC(Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1
• InChI: InChI=1S/C28H24F6N2O3/c29-21-8-6-19(7-9-21)27(15-17-4-2-1-3-5-17,36-26(38)35-23-10-18(11-23)16-37)20-12-22(30)14-24(13-20)39-28(33,34)25(31)32/h1-9,12-14,16,18,23,25H,10-11,15H2,(H2,35,36,38)
• InChIKey: VPWJMYQMUNZZGP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea?

The IUPAC name of 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea (CID 74065195) is 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea?

The canonical SMILES for 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea is O=CC1CC(NC(=O)NC(Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea?

The InChIKey is VPWJMYQMUNZZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O3/c29-21-8-6-19(7-9-21)27(15-17-4-2-1-3-5-17,36-26(38)35-23-10-18(11-23)16-37)20-12-22(30)14-24(13-20)39-28(33,34)25(31)32/h1-9,12-14,16,18,23,25H,10-11,15H2,(H2,35,36,38).

What are the key properties of 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea?

1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea has a molecular weight of 550.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-formylcyclobutyl)urea is sourced from PubChem (CID 74065195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).