3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C25H26F4N4O4 — CID 175210116

IUPAC3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(CC(C)(C)C(N)=O)c3F)n2)cn1
InChIInChI=1S/C25H26F4N4O4/c1-4-36-9-10-37-19-8-6-15(13-31-19)17-11-18(34)33-22(32-17)20-16(25(27,28)29)7-5-14(21(20)26)12-24(2,3)23(30)35/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,30,35)(H,32,33,34)
InChIKeyCQKXDJHFNKSSFD-UHFFFAOYSA-N
MW522.50 g/mol
LogP4.13
Rot. Bonds10

About 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 175210116) has the molecular formula C25H26F4N4O4 and a molecular weight of 522.50 g/mol. Its IUPAC name is 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID175210116
Molecular FormulaC25H26F4N4O4
Molecular Weight522.50 g/mol
Exact Mass522.19
IUPAC Name3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(CC(C)(C)C(N)=O)c3F)n2)cn1
InChIInChI=1S/C25H26F4N4O4/c1-4-36-9-10-37-19-8-6-15(13-31-19)17-11-18(34)33-22(32-17)20-16(25(27,28)29)7-5-14(21(20)26)12-24(2,3)23(30)35/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,30,35)(H,32,33,34)
InChIKeyCQKXDJHFNKSSFD-UHFFFAOYSA-N
XLogP4.13
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 175210116) is 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(C(F)(F)F)ccc(CC(C)(C)C(N)=O)c3F)n2)cn1.
What is the InChIKey of 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is CQKXDJHFNKSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O4/c1-4-36-9-10-37-19-8-6-15(13-31-19)17-11-18(34)33-22(32-17)20-16(25(27,28)29)7-5-14(21(20)26)12-24(2,3)23(30)35/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,30,35)(H,32,33,34).
What are the key properties of 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 522.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).