1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea

C23H25ClFN3O — CID 3359110

About 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea (PubChem CID 3359110) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
• PubChem CID: 3359110
• Molecular Formula: C23H25ClFN3O
• Molecular Weight: 413.92 g/mol
• Exact Mass: 413.17
• IUPAC Name: 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C23H25ClFN3O/c1-17(2)14-28(23(29)26-22-12-6-5-11-21(22)25)16-19-9-7-13-27(19)15-18-8-3-4-10-20(18)24/h3-13,17H,14-16H2,1-2H3,(H,26,29)
• InChIKey: QKSYPJGADULGDP-UHFFFAOYSA-N
• XLogP: 6.02
• 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	413.92
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea (CID 3359110) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea.

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

The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)Nc1ccccc1F.

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

The InChIKey is QKSYPJGADULGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-17(2)14-28(23(29)26-22-12-6-5-11-21(22)25)16-19-9-7-13-27(19)15-18-8-3-4-10-20(18)24/h3-13,17H,14-16H2,1-2H3,(H,26,29).

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea has a molecular weight of 413.92 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 3359110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).