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

C23H21F4N3O — CID 3348537

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

1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 3348537) has the molecular formula C23H21F4N3O and a molecular weight of 431.43 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 3348537
• Molecular Formula: C23H21F4N3O
• Molecular Weight: 431.43 g/mol
• Exact Mass: 431.16
• IUPAC Name: 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H21F4N3O/c1-2-13-30(22(31)28-20-11-7-18(8-12-20)23(25,26)27)16-21-4-3-14-29(21)15-17-5-9-19(24)10-6-17/h2-12,14H,1,13,15-16H2,(H,28,31)
• InChIKey: HDMGWXGFBNPSSM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.43
LogP ≤ 5	5.91
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 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea (CID 3348537) is 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea is C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is HDMGWXGFBNPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O/c1-2-13-30(22(31)28-20-11-7-18(8-12-20)23(25,26)27)16-21-4-3-14-29(21)15-17-5-9-19(24)10-6-17/h2-12,14H,1,13,15-16H2,(H,28,31).

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

1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 431.43 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).