4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid

C30H35F3N2O2 — CID 122495881

About 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid

4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid (PubChem CID 122495881) has the molecular formula C30H35F3N2O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
• PubChem CID: 122495881
• Molecular Formula: C30H35F3N2O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
• SMILES: Cc1cc(CN(CCCNCc2ccc(C(C)C)cc2)Cc2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H35F3N2O2/c1-21(2)26-9-5-23(6-10-26)18-34-13-4-14-35(19-24-7-11-27(12-8-24)29(36)37)20-25-15-22(3)16-28(17-25)30(31,32)33/h5-12,15-17,21,34H,4,13-14,18-20H2,1-3H3,(H,36,37)
• InChIKey: RPBIMYJFRVGLLM-UHFFFAOYSA-N
• XLogP: 7.02
• 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	7.02
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 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid (CID 122495881) is 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid is Cc1cc(CN(CCCNCc2ccc(C(C)C)cc2)Cc2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1.

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

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

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

4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 512.62 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122495881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).