3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

C24H24F3N3O2 — CID 4202857

About 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea

3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4202857) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 4202857
• Molecular Formula: C24H24F3N3O2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.18
• IUPAC Name: 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
• SMILES: C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C24H24F3N3O2/c1-3-13-30(23(31)28-20-9-11-22(32-2)12-10-20)17-21-8-5-14-29(21)16-18-6-4-7-19(15-18)24(25,26)27/h3-12,14-15H,1,13,16-17H2,2H3,(H,28,31)
• InChIKey: APQDLEVWZTXUDY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea (CID 4202857) is 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea.

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

The canonical SMILES for 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(OC)cc1.

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

The InChIKey is APQDLEVWZTXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-3-13-30(23(31)28-20-9-11-22(32-2)12-10-20)17-21-8-5-14-29(21)16-18-6-4-7-19(15-18)24(25,26)27/h3-12,14-15H,1,13,16-17H2,2H3,(H,28,31).

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

3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 443.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4202857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).