3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C26H27F3N4O — CID 4299348

About 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4299348) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 4299348
• Molecular Formula: C26H27F3N4O
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.21
• IUPAC Name: 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• SMILES: CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C26H27F3N4O/c1-2-3-4-14-33(25(34)31-23-12-10-20(17-30)11-13-23)19-24-9-6-15-32(24)18-21-7-5-8-22(16-21)26(27,28)29/h5-13,15-16H,2-4,14,18-19H2,1H3,(H,31,34)
• InChIKey: BEERWIAGCOXTNU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 61.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The IUPAC name of 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 4299348) is 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

What is the SMILES notation for 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The canonical SMILES for 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1.

What is the InChIKey of 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

The InChIKey is BEERWIAGCOXTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-2-3-4-14-33(25(34)31-23-12-10-20(17-30)11-13-23)19-24-9-6-15-32(24)18-21-7-5-8-22(16-21)26(27,28)29/h5-13,15-16H,2-4,14,18-19H2,1H3,(H,31,34).

What are the key properties of 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea?

3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 468.52 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyanophenyl)-1-pentyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4299348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).