2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C33H36F7NO2 — CID 25266596

About 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25266596) has the molecular formula C33H36F7NO2 and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
• PubChem CID: 25266596
• Molecular Formula: C33H36F7NO2
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.26
• IUPAC Name: 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
• SMILES: CC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)Cc1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C33H36F7NO2/c1-20(2)11-12-41(19-24-7-10-28(34)17-30(24)33(38,39)40)18-22-14-25(23-5-8-27(9-6-23)32(35,36)37)16-26(15-22)29(31(42)43)13-21(3)4/h5-10,14-17,20-21,29H,11-13,18-19H2,1-4H3,(H,42,43)
• InChIKey: AUCFVZVANCPADY-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The IUPAC name of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25266596) is 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The canonical SMILES for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)Cc1ccc(F)cc1C(F)(F)F.

What is the InChIKey of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

The InChIKey is AUCFVZVANCPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F7NO2/c1-20(2)11-12-41(19-24-7-10-28(34)17-30(24)33(38,39)40)18-22-14-25(23-5-8-27(9-6-23)32(35,36)37)16-26(15-22)29(31(42)43)13-21(3)4/h5-10,14-17,20-21,29H,11-13,18-19H2,1-4H3,(H,42,43).

What are the key properties of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?

2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 611.64 g/mol, XLogP of 9.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25266596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).