ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

C39H49F4N3O4 — CID 156728547

About ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (PubChem CID 156728547) has the molecular formula C39H49F4N3O4 and a molecular weight of 699.83 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
• PubChem CID: 156728547
• Molecular Formula: C39H49F4N3O4
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.37
• IUPAC Name: ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(C)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F
• InChI: InChI=1S/C39H49F4N3O4/c1-9-50-35(48)18-32(30-16-29(15-27(8)37(30)40)36-25(6)13-23(4)14-26(36)7)44-38(49)33(12-22(2)3)46-21-28(10-11-45-19-24(5)20-45)31(17-34(46)47)39(41,42)43/h13-17,21-22,24,32-33H,9-12,18-20H2,1-8H3,(H,44,49)/t32-,33?/m0/s1
• InChIKey: DQQXLHQKFRRNKM-JEFWXSHNSA-N
• XLogP: 7.80
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (CID 156728547) is ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(C)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.

What is the InChIKey of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

The InChIKey is DQQXLHQKFRRNKM-JEFWXSHNSA-N. The full InChI is InChI=1S/C39H49F4N3O4/c1-9-50-35(48)18-32(30-16-29(15-27(8)37(30)40)36-25(6)13-23(4)14-26(36)7)44-38(49)33(12-22(2)3)46-21-28(10-11-45-19-24(5)20-45)31(17-34(46)47)39(41,42)43/h13-17,21-22,24,32-33H,9-12,18-20H2,1-8H3,(H,44,49)/t32-,33?/m0/s1.

What are the key properties of ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?

ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate has a molecular weight of 699.83 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 156728547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).