3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid

C28H26F3N3O6 — CID 10460376

About 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid

3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid (PubChem CID 10460376) has the molecular formula C28H26F3N3O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
• PubChem CID: 10460376
• Molecular Formula: C28H26F3N3O6
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2cccc(C(=O)O)c2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C28H26F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-8-4-3-5-9-18)12-11-20(26(34)38)32-22(35)14-17-7-6-10-19(13-17)27(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)
• InChIKey: BADPPDCVNKPPEU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 134.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?

The IUPAC name of 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid (CID 10460376) is 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?

The canonical SMILES for 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2cccc(C(=O)O)c2)c1=O)C(=O)C(F)(F)F.

What is the InChIKey of 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?

The InChIKey is BADPPDCVNKPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-8-4-3-5-9-18)12-11-20(26(34)38)32-22(35)14-17-7-6-10-19(13-17)27(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40).

What are the key properties of 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?

3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid has a molecular weight of 557.53 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 10460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).