1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

C25H30FN3O2 — CID 10224137

About 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (PubChem CID 10224137) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
• PubChem CID: 10224137
• Molecular Formula: C25H30FN3O2
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.23
• IUPAC Name: 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
• SMILES: CC(=O)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1
• InChI: InChI=1S/C25H30FN3O2/c1-18(30)20-5-2-6-22(16-20)27-24(31)28-25(12-4-13-25)17-29-14-3-7-23(29)15-19-8-10-21(26)11-9-19/h2,5-6,8-11,16,23H,3-4,7,12-15,17H2,1H3,(H2,27,28,31)
• InChIKey: XVVFNQJPTGMAMM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The IUPAC name of 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (CID 10224137) is 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.

What is the SMILES notation for 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The canonical SMILES for 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is CC(=O)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1.

What is the InChIKey of 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The InChIKey is XVVFNQJPTGMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-18(30)20-5-2-6-22(16-20)27-24(31)28-25(12-4-13-25)17-29-14-3-7-23(29)15-19-8-10-21(26)11-9-19/h2,5-6,8-11,16,23H,3-4,7,12-15,17H2,1H3,(H2,27,28,31).

What are the key properties of 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea has a molecular weight of 423.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is sourced from PubChem (CID 10224137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).