2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid

C28H28Cl2F3NO3 — CID 59701421

About 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid

2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid (PubChem CID 59701421) has the molecular formula C28H28Cl2F3NO3 and a molecular weight of 554.44 g/mol. Its IUPAC name is 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
• PubChem CID: 59701421
• Molecular Formula: C28H28Cl2F3NO3
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
• SMILES: CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1cccc(Cl)c1
• InChI: InChI=1S/C28H28Cl2F3NO3/c1-19(21-7-3-9-23(29)16-21)17-34(18-22-8-4-11-25(27(22)30)28(31,32)33)12-5-13-37-24-10-2-6-20(14-24)15-26(35)36/h2-4,6-11,14,16,19H,5,12-13,15,17-18H2,1H3,(H,35,36)
• InChIKey: RXJNUMSYBLQFMZ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
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-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid (CID 59701421) is 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid is CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1cccc(Cl)c1.

What is the InChIKey of 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The InChIKey is RXJNUMSYBLQFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3NO3/c1-19(21-7-3-9-23(29)16-21)17-34(18-22-8-4-11-25(27(22)30)28(31,32)33)12-5-13-37-24-10-2-6-20(14-24)15-26(35)36/h2-4,6-11,14,16,19H,5,12-13,15,17-18H2,1H3,(H,35,36).

What are the key properties of 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 554.44 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3-chlorophenyl)propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 59701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).