3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

C22H20ClF2N3O — CID 4017208

About 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 4017208) has the molecular formula C22H20ClF2N3O and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
• PubChem CID: 4017208
• Molecular Formula: C22H20ClF2N3O
• Molecular Weight: 415.87 g/mol
• Exact Mass: 415.13
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
• SMILES: C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H20ClF2N3O/c1-2-11-28(22(29)26-18-9-10-21(25)20(23)13-18)15-19-4-3-12-27(19)14-16-5-7-17(24)8-6-16/h2-10,12-13H,1,11,14-15H2,(H,26,29)
• InChIKey: FNHPVPLRZKRCTH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 4017208) is 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The InChIKey is FNHPVPLRZKRCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O/c1-2-11-28(22(29)26-18-9-10-21(25)20(23)13-18)15-19-4-3-12-27(19)14-16-5-7-17(24)8-6-16/h2-10,12-13H,1,11,14-15H2,(H,26,29).

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 415.87 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 4017208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).