1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea

C26H36FN3O2 — CID 156782370

About 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea

1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea (PubChem CID 156782370) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
• PubChem CID: 156782370
• Molecular Formula: C26H36FN3O2
• Molecular Weight: 441.59 g/mol
• Exact Mass: 441.28
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
• SMILES: CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2)CC2CCN(C)CC2)cc1
• InChI: InChI=1S/C26H36FN3O2/c1-20(2)32-19-24-6-4-21(5-7-24)16-28-26(31)30(17-22-8-10-25(27)11-9-22)18-23-12-14-29(3)15-13-23/h4-11,20,23H,12-19H2,1-3H3,(H,28,31)
• InChIKey: NDUSDIKOIJJHOJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea (CID 156782370) is 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea is CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2)CC2CCN(C)CC2)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?

The InChIKey is NDUSDIKOIJJHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-20(2)32-19-24-6-4-21(5-7-24)16-28-26(31)30(17-22-8-10-25(27)11-9-22)18-23-12-14-29(3)15-13-23/h4-11,20,23H,12-19H2,1-3H3,(H,28,31).

What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?

1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea has a molecular weight of 441.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 156782370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).