1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C25H19F9N2O3 — CID 59459370

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59459370) has the molecular formula C25H19F9N2O3 and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 59459370
• Molecular Formula: C25H19F9N2O3
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.13
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)N[C@](Cc1ccc(O)cc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C25H19F9N2O3/c26-17-5-3-15(4-6-17)23(12-14-1-7-19(37)8-2-14,36-22(38)35-13-24(30,31)32)16-9-18(27)11-20(10-16)39-25(33,34)21(28)29/h1-11,21,37H,12-13H2,(H2,35,36,38)/t23-/m1/s1
• InChIKey: AXHMURWMVIZXSP-HSZRJFAPSA-N
• XLogP: 6.25
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	6.25
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-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 59459370) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

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

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@](Cc1ccc(O)cc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is AXHMURWMVIZXSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19F9N2O3/c26-17-5-3-15(4-6-17)23(12-14-1-7-19(37)8-2-14,36-22(38)35-13-24(30,31)32)16-9-18(27)11-20(10-16)39-25(33,34)21(28)29/h1-11,21,37H,12-13H2,(H2,35,36,38)/t23-/m1/s1.

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 566.42 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 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-(4-hydroxyphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59459370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).