1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea

C28H37FN3O2+ — CID 18433235

About 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea

1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea (PubChem CID 18433235) has the molecular formula C28H37FN3O2+ and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
• PubChem CID: 18433235
• Molecular Formula: C28H37FN3O2+
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.29
• IUPAC Name: 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
• SMILES: CC(=O)c1cccc(NC(=O)NCCC[N+]2(CC3CC3)CCC(Cc3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C28H36FN3O2/c1-21(33)25-4-2-5-27(19-25)31-28(34)30-14-3-15-32(20-24-6-7-24)16-12-23(13-17-32)18-22-8-10-26(29)11-9-22/h2,4-5,8-11,19,23-24H,3,6-7,12-18,20H2,1H3,(H-,30,31,34)/p+1
• InChIKey: NFAWKZLINGXFIJ-UHFFFAOYSA-O
• XLogP: 5.42
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea?

The IUPAC name of 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea (CID 18433235) is 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea.

What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea?

The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea is CC(=O)c1cccc(NC(=O)NCCC[N+]2(CC3CC3)CCC(Cc3ccc(F)cc3)CC2)c1.

What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea?

The InChIKey is NFAWKZLINGXFIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36FN3O2/c1-21(33)25-4-2-5-27(19-25)31-28(34)30-14-3-15-32(20-24-6-7-24)16-12-23(13-17-32)18-22-8-10-26(29)11-9-22/h2,4-5,8-11,19,23-24H,3,6-7,12-18,20H2,1H3,(H-,30,31,34)/p+1.

What are the key properties of 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea?

1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea has a molecular weight of 466.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea is sourced from PubChem (CID 18433235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).