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

C26H21F9N2O2 — CID 59458766

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 59458766) has the molecular formula C26H21F9N2O2 and a molecular weight of 564.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
• PubChem CID: 59458766
• Molecular Formula: C26H21F9N2O2
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
• SMILES: C[C@@H](NC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H21F9N2O2/c1-15(25(31,32)33)36-23(38)37-24(14-16-5-3-2-4-6-16,17-7-9-19(27)10-8-17)18-11-20(28)13-21(12-18)39-26(34,35)22(29)30/h2-13,15,22H,14H2,1H3,(H2,36,37,38)/t15-,24-/m1/s1
• InChIKey: POZPLFYQNUSGIY-OYLFLEFRSA-N
• XLogP: 6.94
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	6.94
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-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea (CID 59458766) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea.

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

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea is C[C@@H](NC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F.

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

The InChIKey is POZPLFYQNUSGIY-OYLFLEFRSA-N. The full InChI is InChI=1S/C26H21F9N2O2/c1-15(25(31,32)33)36-23(38)37-24(14-16-5-3-2-4-6-16,17-7-9-19(27)10-8-17)18-11-20(28)13-21(12-18)39-26(34,35)22(29)30/h2-13,15,22H,14H2,1H3,(H2,36,37,38)/t15-,24-/m1/s1.

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 564.45 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 59458766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).