1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

C28H22F12N2O3 — CID 87152349

About 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (PubChem CID 87152349) has the molecular formula C28H22F12N2O3 and a molecular weight of 662.47 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
• PubChem CID: 87152349
• Molecular Formula: C28H22F12N2O3
• Molecular Weight: 662.47 g/mol
• Exact Mass: 662.14
• IUPAC Name: 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
• SMILES: O=C(NCCC(O)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H22F12N2O3/c29-18-10-17(11-19(13-18)45-28(39,40)23(31)32)25(14-15-4-2-1-3-5-15,16-6-7-21(30)20(12-16)26(33,34)35)42-24(44)41-9-8-22(43)27(36,37)38/h1-7,10-13,22-23,43H,8-9,14H2,(H2,41,42,44)/t22?,25-/m1/s1
• InChIKey: JSFPOXATHSZWOA-NRWPOFLRSA-N
• XLogP: 7.32
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.47
LogP ≤ 5	7.32
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-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?

The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (CID 87152349) is 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.

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

The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is O=C(NCCC(O)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?

The InChIKey is JSFPOXATHSZWOA-NRWPOFLRSA-N. The full InChI is InChI=1S/C28H22F12N2O3/c29-18-10-17(11-19(13-18)45-28(39,40)23(31)32)25(14-15-4-2-1-3-5-15,16-6-7-21(30)20(12-16)26(33,34)35)42-24(44)41-9-8-22(43)27(36,37)38/h1-7,10-13,22-23,43H,8-9,14H2,(H2,41,42,44)/t22?,25-/m1/s1.

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

1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea has a molecular weight of 662.47 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is sourced from PubChem (CID 87152349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).