2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid

C26H27F3N4O4 — CID 25118299

About 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid

2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid (PubChem CID 25118299) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
• PubChem CID: 25118299
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
• SMILES: CC(C)(CC1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1)C(=O)O
• InChI: InChI=1S/C26H27F3N4O4/c1-25(2,24(35)36)14-16-10-12-33(13-11-16)19-9-8-18(15-30-19)31-22(34)20-21(26(27,28)29)37-23(32-20)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: FNXJXLPVHMZFFE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid (CID 25118299) is 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid is CC(C)(CC1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid?

The InChIKey is FNXJXLPVHMZFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-25(2,24(35)36)14-16-10-12-33(13-11-16)19-9-8-18(15-30-19)31-22(34)20-21(26(27,28)29)37-23(32-20)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid?

2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid has a molecular weight of 516.52 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 25118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).