6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide

C21H15F6N3O3 — CID 11719762

IUPAC6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide
SMILESCn1cc(C(N)=O)nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H15F6N3O3/c1-30-9-15(18(28)31)29-17(19(30)32)12-4-2-3-11(7-12)14-8-13(22)5-6-16(14)33-10-20(23,24)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31)
InChIKeyIATLNPQNNKFMEM-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.93
Rot. Bonds6

About 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide

6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide (PubChem CID 11719762) has the molecular formula C21H15F6N3O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide
PubChem CID11719762
Molecular FormulaC21H15F6N3O3
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Name6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide
SMILESCn1cc(C(N)=O)nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H15F6N3O3/c1-30-9-15(18(28)31)29-17(19(30)32)12-4-2-3-11(7-12)14-8-13(22)5-6-16(14)33-10-20(23,24)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31)
InChIKeyIATLNPQNNKFMEM-UHFFFAOYSA-N
XLogP3.93
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-oxo-6-[3-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxamide
CID 11518188
6-[2-fluoro-5-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide
CID 11690315
3-[3-[5-fluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11167536
4-methyl-5-oxo-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazine-2-carboxylic acid
CID 11696778
1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
CID 53326496
2-[3-amino-6-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-1-yl]acetamide
CID 122574530
3-[3-(5-fluoro-2-propoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 11416515
3-[2,4-difluoro-3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[3,4-difluoro-5-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[2,4-difluoro-3-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[3,4-difluoro-5-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[3,4-difluoro-5-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[3-(5-fluoro-2-prop-2-enoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide;3-[4-fluoro-3-(2-prop-2-enoxyphenyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 159612791
4-[5-fluoro-2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 123325760
5-[5-fluoro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403613
5-methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carboxamide
CID 11291743
6-[3-[2-(difluoromethyl)-6-fluorophenyl]phenyl]-4-(1,3-dihydroxypropan-2-yl)-5-oxopyrazine-2-carboxamide
CID 143119993

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide?
The IUPAC name of 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide (CID 11719762) is 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide?
The canonical SMILES for 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide is Cn1cc(C(N)=O)nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)c1=O.
What is the InChIKey of 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide?
The InChIKey is IATLNPQNNKFMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O3/c1-30-9-15(18(28)31)29-17(19(30)32)12-4-2-3-11(7-12)14-8-13(22)5-6-16(14)33-10-20(23,24)21(25,26)27/h2-9H,10H2,1H3,(H2,28,31).
What are the key properties of 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide?
6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-4-methyl-5-oxopyrazine-2-carboxamide is sourced from PubChem (CID 11719762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).