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

C28H23F6N3O2 — CID 74065174

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

1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (PubChem CID 74065174) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• PubChem CID: 74065174
• Molecular Formula: C28H23F6N3O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.17
• IUPAC Name: 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• SMILES: N#CCC1(NC(=O)NC(Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)CC1
• InChI: InChI=1S/C28H23F6N3O2/c29-21-8-6-19(7-9-21)27(17-18-4-2-1-3-5-18,37-25(38)36-26(10-11-26)12-13-35)20-14-22(30)16-23(15-20)39-28(33,34)24(31)32/h1-9,14-16,24H,10-12,17H2,(H2,36,37,38)
• InChIKey: FSQUUCKJLLHSRT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 74.15 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	547.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (CID 74065174) is 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

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

The canonical SMILES for 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is N#CCC1(NC(=O)NC(Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)CC1.

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

The InChIKey is FSQUUCKJLLHSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c29-21-8-6-19(7-9-21)27(17-18-4-2-1-3-5-18,37-25(38)36-26(10-11-26)12-13-35)20-14-22(30)16-23(15-20)39-28(33,34)24(31)32/h1-9,14-16,24H,10-12,17H2,(H2,36,37,38).

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

1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea has a molecular weight of 547.50 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)cyclopropyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 74065174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).