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

C28H25F7N2O3 — CID 74065213

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

1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (PubChem CID 74065213) has the molecular formula C28H25F7N2O3 and a molecular weight of 570.51 g/mol. Its IUPAC name is 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• PubChem CID: 74065213
• Molecular Formula: C28H25F7N2O3
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• SMILES: O=C(NC1CC(C(O)F)C1)NC(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C28H25F7N2O3/c29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,37-26(39)36-22-10-17(11-22)24(31)38)19-12-21(30)14-23(13-19)40-28(34,35)25(32)33/h1-9,12-14,17,22,24-25,38H,10-11,15H2,(H2,36,37,39)
• InChIKey: CODPKAKEXCKRHD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (CID 74065213) is 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

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

The canonical SMILES for 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is O=C(NC1CC(C(O)F)C1)NC(Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

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

The InChIKey is CODPKAKEXCKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N2O3/c29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,37-26(39)36-22-10-17(11-22)24(31)38)19-12-21(30)14-23(13-19)40-28(34,35)25(32)33/h1-9,12-14,17,22,24-25,38H,10-11,15H2,(H2,36,37,39).

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

1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea has a molecular weight of 570.51 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[fluoro(hydroxy)methyl]cyclobutyl]-3-[1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 74065213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).