1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

C28H27F4N3O2 — CID 58921512

About 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea

1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (PubChem CID 58921512) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
• PubChem CID: 58921512
• Molecular Formula: C28H27F4N3O2
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
• SMILES: CC(=O)c1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C28H27F4N3O2/c1-18(36)20-11-12-25(33-17-20)27(16-19-7-3-2-4-8-19,35-26(37)34-24-9-5-6-10-24)21-13-22(28(30,31)32)15-23(29)14-21/h2-4,7-8,11-15,17,24H,5-6,9-10,16H2,1H3,(H2,34,35,37)
• InChIKey: IMASDEFMNNLQJY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The IUPAC name of 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea (CID 58921512) is 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is CC(=O)c1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1.

What is the InChIKey of 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

The InChIKey is IMASDEFMNNLQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-18(36)20-11-12-25(33-17-20)27(16-19-7-3-2-4-8-19,35-26(37)34-24-9-5-6-10-24)21-13-22(28(30,31)32)15-23(29)14-21/h2-4,7-8,11-15,17,24H,5-6,9-10,16H2,1H3,(H2,34,35,37).

What are the key properties of 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea?

1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea has a molecular weight of 513.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea is sourced from PubChem (CID 58921512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).