2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H33F3NO2+ — CID 25267284

About 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25267284) has the molecular formula C26H33F3NO2+ and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
• PubChem CID: 25267284
• Molecular Formula: C26H33F3NO2+
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.25
• IUPAC Name: 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CC[N+](C)(C)CC2)c1
• InChI: InChI=1S/C26H32F3NO2/c1-17(2)13-24(25(31)32)22-15-20(18-5-7-23(8-6-18)26(27,28)29)14-21(16-22)19-9-11-30(3,4)12-10-19/h5-8,14-17,19,24H,9-13H2,1-4H3/p+1
• InChIKey: AGHXODITORZDHV-UHFFFAOYSA-O
• XLogP: 6.54
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The IUPAC name of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25267284) is 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The canonical SMILES for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CC[N+](C)(C)CC2)c1.

What is the InChIKey of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The InChIKey is AGHXODITORZDHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32F3NO2/c1-17(2)13-24(25(31)32)22-15-20(18-5-7-23(8-6-18)26(27,28)29)14-21(16-22)19-9-11-30(3,4)12-10-19/h5-8,14-17,19,24H,9-13H2,1-4H3/p+1.

What are the key properties of 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 448.55 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25267284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).