4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide

C17H11F10N3O2 — CID 11260128

IUPAC4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(N)=O)c(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2F)cc1=O
InChIInChI=1S/C17H11F10N3O2/c1-30-6-8(13(28)32)11(5-12(30)31)29-10-3-2-7(4-9(10)18)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6,29H,1H3,(H2,28,32)
InChIKeyKNSPCEZMVKXOOC-UHFFFAOYSA-N
MW479.27 g/mol
LogP4.29
Rot. Bonds6

About 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide

4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 11260128) has the molecular formula C17H11F10N3O2 and a molecular weight of 479.27 g/mol. Its IUPAC name is 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID11260128
Molecular FormulaC17H11F10N3O2
Molecular Weight479.27 g/mol
Exact Mass479.07
IUPAC Name4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(N)=O)c(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2F)cc1=O
InChIInChI=1S/C17H11F10N3O2/c1-30-6-8(13(28)32)11(5-12(30)31)29-10-3-2-7(4-9(10)18)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6,29H,1H3,(H2,28,32)
InChIKeyKNSPCEZMVKXOOC-UHFFFAOYSA-N
XLogP4.29
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide (CID 11260128) is 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(N)=O)c(Nc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2F)cc1=O.
What is the InChIKey of 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is KNSPCEZMVKXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F10N3O2/c1-30-6-8(13(28)32)11(5-12(30)31)29-10-3-2-7(4-9(10)18)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6,29H,1H3,(H2,28,32).
What are the key properties of 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide?
4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 479.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 11260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).