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

C23H18F9N3O3 — CID 59458509

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59458509) has the molecular formula C23H18F9N3O3 and a molecular weight of 555.40 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)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-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 59458509
• Molecular Formula: C23H18F9N3O3
• Molecular Weight: 555.40 g/mol
• Exact Mass: 555.12
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cc1cc(C[C@@](NC(=O)NCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)on1
• InChI: InChI=1S/C23H18F9N3O3/c1-12-6-18(38-35-12)10-21(13-2-4-15(24)5-3-13,34-20(36)33-11-22(28,29)30)14-7-16(25)9-17(8-14)37-23(31,32)19(26)27/h2-9,19H,10-11H2,1H3,(H2,33,34,36)/t21-/m1/s1
• InChIKey: RFVUTJXNEVVMIF-OAQYLSRUSA-N
• XLogP: 5.85
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-methyl-1,2-oxazol-5-yl)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-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 59458509) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)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-(3-methyl-1,2-oxazol-5-yl)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-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is Cc1cc(C[C@@](NC(=O)NCC(F)(F)F)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)on1.

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

The InChIKey is RFVUTJXNEVVMIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18F9N3O3/c1-12-6-18(38-35-12)10-21(13-2-4-15(24)5-3-13,34-20(36)33-11-22(28,29)30)14-7-16(25)9-17(8-14)37-23(31,32)19(26)27/h2-9,19H,10-11H2,1H3,(H2,33,34,36)/t21-/m1/s1.

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

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 555.40 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59458509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).