1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea

C28H26BrF5N2O2 — CID 59459456

About 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 59459456) has the molecular formula C28H26BrF5N2O2 and a molecular weight of 597.42 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• PubChem CID: 59459456
• Molecular Formula: C28H26BrF5N2O2
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.11
• IUPAC Name: 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
• SMILES: O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1ccc(Br)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C28H26BrF5N2O2/c29-21-12-10-19(11-13-21)27(17-18-6-2-1-3-7-18,36-26(37)35-23-8-4-5-9-23)20-14-22(30)16-24(15-20)38-28(33,34)25(31)32/h1-3,6-7,10-16,23,25H,4-5,8-9,17H2,(H2,35,36,37)/t27-/m0/s1
• InChIKey: WMTRTGXMJFXLSR-MHZLTWQESA-N
• XLogP: 7.55
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 59459456) is 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1ccc(Br)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The InChIKey is WMTRTGXMJFXLSR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26BrF5N2O2/c29-21-12-10-19(11-13-21)27(17-18-6-2-1-3-7-18,36-26(37)35-23-8-4-5-9-23)20-14-22(30)16-24(15-20)38-28(33,34)25(31)32/h1-3,6-7,10-16,23,25H,4-5,8-9,17H2,(H2,35,36,37)/t27-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea?

1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 597.42 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 59459456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).