1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea

C30H32F4N2O — CID 59458354

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

1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea (PubChem CID 59458354) has the molecular formula C30H32F4N2O and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
• PubChem CID: 59458354
• Molecular Formula: C30H32F4N2O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
• SMILES: CC(C)c1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C30H32F4N2O/c1-20(2)22-12-14-23(15-13-22)29(19-21-8-4-3-5-9-21,36-28(37)35-27-10-6-7-11-27)24-16-25(30(32,33)34)18-26(31)17-24/h3-5,8-9,12-18,20,27H,6-7,10-11,19H2,1-2H3,(H2,35,36,37)
• InChIKey: HLWZSZZUEAMUSO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea (CID 59458354) is 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea.

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

The canonical SMILES for 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea is CC(C)c1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cc1.

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

The InChIKey is HLWZSZZUEAMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O/c1-20(2)22-12-14-23(15-13-22)29(19-21-8-4-3-5-9-21,36-28(37)35-27-10-6-7-11-27)24-16-25(30(32,33)34)18-26(31)17-24/h3-5,8-9,12-18,20,27H,6-7,10-11,19H2,1-2H3,(H2,35,36,37).

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

1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea has a molecular weight of 512.59 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea is sourced from PubChem (CID 59458354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).