3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

C28H34F3N3O4 — CID 139579629

About 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (PubChem CID 139579629) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
• PubChem CID: 139579629
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cncc(C(CC(=O)O)NC(=O)C(CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1
• InChI: InChI=1S/C28H34F3N3O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4/h5-7,11,14-16,21-23H,8-10,12-13H2,1-4H3,(H,33,38)(H,36,37)
• InChIKey: UWBVJKZZDVCGIM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The IUPAC name of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid (CID 139579629) is 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc(C(CC(=O)O)NC(=O)C(CC(C)C)N2CCC(C(F)(F)F)CC2=O)c1.

What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

The InChIKey is UWBVJKZZDVCGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4/h5-7,11,14-16,21-23H,8-10,12-13H2,1-4H3,(H,33,38)(H,36,37).

What are the key properties of 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid?

3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).