1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C28H24F8N2O — CID 87757127

About 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 87757127) has the molecular formula C28H24F8N2O and a molecular weight of 556.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• PubChem CID: 87757127
• Molecular Formula: C28H24F8N2O
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.18
• IUPAC Name: 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• SMILES: O=C(NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)NC1CCCC1
• InChI: InChI=1S/C28H24F8N2O/c29-21-13-19(12-20(14-21)27(31,32)33)26(17-6-2-1-3-7-17,16-37-25(39)38-22-8-4-5-9-22)18-10-11-24(30)23(15-18)28(34,35)36/h1-3,6-7,10-15,22H,4-5,8-9,16H2,(H2,37,38,39)
• InChIKey: BXNCEIGDLXGBGV-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 87757127) is 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is O=C(NCC(c1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)NC1CCCC1.

What is the InChIKey of 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The InChIKey is BXNCEIGDLXGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8N2O/c29-21-13-19(12-20(14-21)27(31,32)33)26(17-6-2-1-3-7-17,16-37-25(39)38-22-8-4-5-9-22)18-10-11-24(30)23(15-18)28(34,35)36/h1-3,6-7,10-15,22H,4-5,8-9,16H2,(H2,37,38,39).

What are the key properties of 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 556.50 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 87757127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).