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

C27H20F12N2O4 — CID 58898107

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

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58898107) has the molecular formula C27H20F12N2O4 and a molecular weight of 664.44 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 58898107
• Molecular Formula: C27H20F12N2O4
• Molecular Weight: 664.44 g/mol
• Exact Mass: 664.12
• IUPAC Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)N[C@](Cc1ccccc1)(c1ccc(OC(F)(F)C(O)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C27H20F12N2O4/c28-18-10-17(11-20(12-18)44-25(34,35)21(29)30)23(13-15-4-2-1-3-5-15,41-22(42)40-14-24(31,32)33)16-6-8-19(9-7-16)45-27(38,39)26(36,37)43/h1-12,21,43H,13-14H2,(H2,40,41,42)/t23-/m1/s1
• InChIKey: OHOGTLNWGRUPAQ-HSZRJFAPSA-N
• XLogP: 6.97
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.44
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
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-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 58898107) is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

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

The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@](Cc1ccccc1)(c1ccc(OC(F)(F)C(O)(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

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

The InChIKey is OHOGTLNWGRUPAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H20F12N2O4/c28-18-10-17(11-20(12-18)44-25(34,35)21(29)30)23(13-15-4-2-1-3-5-15,41-22(42)40-14-24(31,32)33)16-6-8-19(9-7-16)45-27(38,39)26(36,37)43/h1-12,21,43H,13-14H2,(H2,40,41,42)/t23-/m1/s1.

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

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 664.44 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(1,1,2,2-tetrafluoro-2-hydroxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58898107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).