3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H28F4N2O3 — CID 121417031

About 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417031) has the molecular formula C29H28F4N2O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121417031
• Molecular Formula: C29H28F4N2O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1ncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCC3)cc2F)cc1C(F)(F)F
• InChI: InChI=1S/C29H28F4N2O3/c1-16-18(10-12-26(36)37)5-4-8-25(16)35-28(38)27(19-6-3-7-19)20-9-11-22(24(30)14-20)21-13-23(29(31,32)33)17(2)34-15-21/h4-5,8-9,11,13-15,19,27H,3,6-7,10,12H2,1-2H3,(H,35,38)(H,36,37)
• InChIKey: SNJVXEVRMWGISW-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417031) is 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1ncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCC3)cc2F)cc1C(F)(F)F.

What is the InChIKey of 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is SNJVXEVRMWGISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O3/c1-16-18(10-12-26(36)37)5-4-8-25(16)35-28(38)27(19-6-3-7-19)20-9-11-22(24(30)14-20)21-13-23(29(31,32)33)17(2)34-15-21/h4-5,8-9,11,13-15,19,27H,3,6-7,10,12H2,1-2H3,(H,35,38)(H,36,37).

What are the key properties of 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 528.55 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).