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

C32H36F5NO2 — CID 69084303

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

2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 69084303) has the molecular formula C32H36F5NO2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
• PubChem CID: 69084303
• Molecular Formula: C32H36F5NO2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[3-[[(3,4-difluorophenyl)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)c(F)c1
• InChI: InChI=1S/C32H36F5NO2/c1-20(2)11-12-38(18-22-5-10-29(33)30(34)16-22)19-23-14-25(24-6-8-27(9-7-24)32(35,36)37)17-26(15-23)28(31(39)40)13-21(3)4/h5-10,14-17,20-21,28H,11-13,18-19H2,1-4H3,(H,39,40)
• InChIKey: LLGFXWBVMOKSFP-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 69084303) is 2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[3-[[(3,4-difluorophenyl)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)c(F)c1.

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

The InChIKey is LLGFXWBVMOKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5NO2/c1-20(2)11-12-38(18-22-5-10-29(33)30(34)16-22)19-23-14-25(24-6-8-27(9-7-24)32(35,36)37)17-26(15-23)28(31(39)40)13-21(3)4/h5-10,14-17,20-21,28H,11-13,18-19H2,1-4H3,(H,39,40).

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

2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 561.64 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 69084303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).