3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea

C25H30FN3O — CID 4242402

About 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea

3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea (PubChem CID 4242402) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
• PubChem CID: 4242402
• Molecular Formula: C25H30FN3O
• Molecular Weight: 407.53 g/mol
• Exact Mass: 407.24
• IUPAC Name: 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
• SMILES: Cc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)c(C)c1
• InChI: InChI=1S/C25H30FN3O/c1-18(2)15-29(25(30)27-24-11-10-19(3)13-20(24)4)17-23-9-6-12-28(23)16-21-7-5-8-22(26)14-21/h5-14,18H,15-17H2,1-4H3,(H,27,30)
• InChIKey: AZQLDHFPUZYDCY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea (CID 4242402) is 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea is Cc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)CC(C)C)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?

The InChIKey is AZQLDHFPUZYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-18(2)15-29(25(30)27-24-11-10-19(3)13-20(24)4)17-23-9-6-12-28(23)16-21-7-5-8-22(26)14-21/h5-14,18H,15-17H2,1-4H3,(H,27,30).

What are the key properties of 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?

3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea has a molecular weight of 407.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 4242402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).