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

C27H25F5N2O2 — CID 66791218

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

1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 66791218) has the molecular formula C27H25F5N2O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• PubChem CID: 66791218
• Molecular Formula: C27H25F5N2O2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• SMILES: O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(O)c1
• InChI: InChI=1S/C27H25F5N2O2/c28-21-13-19(12-20(14-21)27(30,31)32)26(16-17-6-2-1-3-7-17,18-10-11-23(29)24(35)15-18)34-25(36)33-22-8-4-5-9-22/h1-3,6-7,10-15,22,35H,4-5,8-9,16H2,(H2,33,34,36)
• InChIKey: CQQUSGWCZXJOOR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 66791218) is 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

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

The canonical SMILES for 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)c(O)c1.

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

The InChIKey is CQQUSGWCZXJOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O2/c28-21-13-19(12-20(14-21)27(30,31)32)26(16-17-6-2-1-3-7-17,18-10-11-23(29)24(35)15-18)34-25(36)33-22-8-4-5-9-22/h1-3,6-7,10-15,22,35H,4-5,8-9,16H2,(H2,33,34,36).

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

1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 504.50 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 66791218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).