N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one

C26H35FN2O2 — CID 144902196

IUPACN-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one
SMILESCC/C=C(/c1cnc(C)c(NC(C)=O)c1)c1ccc(F)cc1C.CCC(C)CC(C)=O
InChIInChI=1S/C19H21FN2O.C7H14O/c1-5-6-18(17-8-7-16(20)9-12(17)2)15-10-19(22-14(4)23)13(3)21-11-15;1-4-6(2)5-7(3)8/h6-11H,5H2,1-4H3,(H,22,23);6H,4-5H2,1-3H3/b18-6-;
InChIKeyUADFGHZSNWMAFO-FNUWUMQRSA-N
MW426.58 g/mol
LogP6.65
Rot. Bonds7

About N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one

N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one (PubChem CID 144902196) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one.

Molecular Properties

Compound NameN-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one
PubChem CID144902196
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC NameN-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one
SMILESCC/C=C(/c1cnc(C)c(NC(C)=O)c1)c1ccc(F)cc1C.CCC(C)CC(C)=O
InChIInChI=1S/C19H21FN2O.C7H14O/c1-5-6-18(17-8-7-16(20)9-12(17)2)15-10-19(22-14(4)23)13(3)21-11-15;1-4-6(2)5-7(3)8/h6-11H,5H2,1-4H3,(H,22,23);6H,4-5H2,1-3H3/b18-6-;
InChIKeyUADFGHZSNWMAFO-FNUWUMQRSA-N
XLogP6.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-pyridinyl]-3-methylurea
CID 144902147
5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylpyridine
CID 144902233
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
3-(ethylamino)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116566877
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzamide
CID 115745693
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
N-(2-ethylbutyl)-4-fluoro-2-methylbenzamide
CID 115745580
N-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]acetamide
CID 118945921
N'-acetyl-4-fluoro-2-methylbenzohydrazide
CID 115745372
4-fluoro-2-methyl-N,N-bis(2-methylpropyl)benzamide
CID 112702512
N-(2-methyl-5-pyridin-3-yl-3-pyridinyl)acetamide
CID 176579518
4-fluoro-2-methyl-N-(2-methylpropoxy)benzamide
CID 112703509

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one?
The IUPAC name of N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one (CID 144902196) is N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one.
What is the SMILES notation for N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one?
The canonical SMILES for N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one is CC/C=C(/c1cnc(C)c(NC(C)=O)c1)c1ccc(F)cc1C.CCC(C)CC(C)=O.
What is the InChIKey of N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one?
The InChIKey is UADFGHZSNWMAFO-FNUWUMQRSA-N. The full InChI is InChI=1S/C19H21FN2O.C7H14O/c1-5-6-18(17-8-7-16(20)9-12(17)2)15-10-19(22-14(4)23)13(3)21-11-15;1-4-6(2)5-7(3)8/h6-11H,5H2,1-4H3,(H,22,23);6H,4-5H2,1-3H3/b18-6-;.
What are the key properties of N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one?
N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one has a molecular weight of 426.58 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-1-(4-fluoro-2-methylphenyl)but-1-enyl]-2-methyl-3-pyridinyl]acetamide;4-methylhexan-2-one is sourced from PubChem (CID 144902196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).