2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid

C27H28F3NO3 — CID 59701448

About 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid

2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid (PubChem CID 59701448) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid
• PubChem CID: 59701448
• Molecular Formula: C27H28F3NO3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid
• SMILES: C[C@@H](CN(CCCOc1cccc(CC(=O)O)c1)Cc1cc(F)c(F)cc1F)c1ccccc1
• InChI: InChI=1S/C27H28F3NO3/c1-19(21-8-3-2-4-9-21)17-31(18-22-15-25(29)26(30)16-24(22)28)11-6-12-34-23-10-5-7-20(13-23)14-27(32)33/h2-5,7-10,13,15-16,19H,6,11-12,14,17-18H2,1H3,(H,32,33)/t19-/m0/s1
• InChIKey: FDPJUPOJPSAXOT-IBGZPJMESA-N
• XLogP: 5.81
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid (CID 59701448) is 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid is C[C@@H](CN(CCCOc1cccc(CC(=O)O)c1)Cc1cc(F)c(F)cc1F)c1ccccc1.

What is the InChIKey of 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid?

The InChIKey is FDPJUPOJPSAXOT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-19(21-8-3-2-4-9-21)17-31(18-22-15-25(29)26(30)16-24(22)28)11-6-12-34-23-10-5-7-20(13-23)14-27(32)33/h2-5,7-10,13,15-16,19H,6,11-12,14,17-18H2,1H3,(H,32,33)/t19-/m0/s1.

What are the key properties of 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid?

2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 59701448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).