methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate

C26H26F3N3O4 — CID 139579633

IUPACmethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(F)(F)F)n1ccccc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C26H26F3N3O4/c1-16-7-6-8-17(2)24(16)19-11-18(14-30-15-19)20(12-23(34)36-3)31-25(35)21(13-26(27,28)29)32-10-5-4-9-22(32)33/h4-11,14-15,20-21H,12-13H2,1-3H3,(H,31,35)
InChIKeyIIZTYHYZKXPBKV-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.44
Rot. Bonds8

About methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate

methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate (PubChem CID 139579633) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate
PubChem CID139579633
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Namemethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(F)(F)F)n1ccccc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C26H26F3N3O4/c1-16-7-6-8-17(2)24(16)19-11-18(14-30-15-19)20(12-23(34)36-3)31-25(35)21(13-26(27,28)29)32-10-5-4-9-22(32)33/h4-11,14-15,20-21H,12-13H2,1-3H3,(H,31,35)
InChIKeyIIZTYHYZKXPBKV-UHFFFAOYSA-N
XLogP4.44
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate?
The IUPAC name of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate (CID 139579633) is methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate is COC(=O)CC(NC(=O)C(CC(F)(F)F)n1ccccc1=O)c1cncc(-c2c(C)cccc2C)c1.
What is the InChIKey of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate?
The InChIKey is IIZTYHYZKXPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-16-7-6-8-17(2)24(16)19-11-18(14-30-15-19)20(12-23(34)36-3)31-25(35)21(13-26(27,28)29)32-10-5-4-9-22(32)33/h4-11,14-15,20-21H,12-13H2,1-3H3,(H,31,35).
What are the key properties of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate?
methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate has a molecular weight of 501.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoate is sourced from PubChem (CID 139579633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).