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

C25H21F8N3O2 — CID 89019011

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

1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (PubChem CID 89019011) has the molecular formula C25H21F8N3O2 and a molecular weight of 547.45 g/mol. Its IUPAC name is 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• PubChem CID: 89019011
• Molecular Formula: C25H21F8N3O2
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• SMILES: NC(F)(F)CNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C25H21F8N3O2/c26-18-8-6-16(7-9-18)23(13-15-4-2-1-3-5-15,36-22(37)35-14-24(30,31)34)17-10-19(27)12-20(11-17)38-25(32,33)21(28)29/h1-12,21H,13-14,34H2,(H2,35,36,37)/t23-/m1/s1
• InChIKey: JKHOEZUJSFTZLP-HSZRJFAPSA-N
• XLogP: 5.54
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (CID 89019011) is 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

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

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

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

The InChIKey is JKHOEZUJSFTZLP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21F8N3O2/c26-18-8-6-16(7-9-18)23(13-15-4-2-1-3-5-15,36-22(37)35-14-24(30,31)34)17-10-19(27)12-20(11-17)38-25(32,33)21(28)29/h1-12,21H,13-14,34H2,(H2,35,36,37)/t23-/m1/s1.

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

1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea has a molecular weight of 547.45 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2,2-difluoroethyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 89019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).