2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid

C30H35F3N2O2 — CID 122495880

About 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid

2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 122495880) has the molecular formula C30H35F3N2O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 122495880
• Molecular Formula: C30H35F3N2O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C30H35F3N2O2/c1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33/h5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37)
• InChIKey: GDLMGQZPVYZWAS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid (CID 122495880) is 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid is Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is GDLMGQZPVYZWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O2/c1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33/h5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid?

2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 512.62 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 122495880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).