potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene

C21H30F3KN2O2 — CID 156728692

IUPACpotassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)F.CC(C)CC([C-]=O)n1cc(CCN(C)C)cc(C(F)F)c1=O.[K+]
InChIInChI=1S/C16H23F2N2O2.C5H7F.K/c1-11(2)7-13(10-21)20-9-12(5-6-19(3)4)8-14(15(17)18)16(20)22;1-4(2)5(3)6;/h8-9,11,13,15H,5-7H2,1-4H3;1,3H2,2H3;/q-1;;+1
InChIKeyFZWLTYNCCVYULC-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.64
Rot. Bonds9

About potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene

potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene (PubChem CID 156728692) has the molecular formula C21H30F3KN2O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene.

Molecular Properties

Compound Namepotassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene
PubChem CID156728692
Molecular FormulaC21H30F3KN2O2
Molecular Weight438.58 g/mol
Exact Mass438.19
IUPAC Namepotassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)F.CC(C)CC([C-]=O)n1cc(CCN(C)C)cc(C(F)F)c1=O.[K+]
InChIInChI=1S/C16H23F2N2O2.C5H7F.K/c1-11(2)7-13(10-21)20-9-12(5-6-19(3)4)8-14(15(17)18)16(20)22;1-4(2)5(3)6;/h8-9,11,13,15H,5-7H2,1-4H3;1,3H2,2H3;/q-1;;+1
InChIKeyFZWLTYNCCVYULC-UHFFFAOYSA-N
XLogP1.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbutane
CID 156728788
2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579828
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 175781216
2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781214
(3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid
CID 159293341
(3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 160701134
(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 157446679
2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane
CID 156728526
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
2-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate
CID 157079717
3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese
CID 176690541
1-[4-[2-(dimethylamino)ethyl]-2,6-difluorophenyl]ethanone
CID 122503474

Frequently Asked Questions

What is the IUPAC name of potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene?
The IUPAC name of potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene (CID 156728692) is potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene.
What is the SMILES notation for potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene?
The canonical SMILES for potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene is C=C(C)C(=C)F.CC(C)CC([C-]=O)n1cc(CCN(C)C)cc(C(F)F)c1=O.[K+].
What is the InChIKey of potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene?
The InChIKey is FZWLTYNCCVYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N2O2.C5H7F.K/c1-11(2)7-13(10-21)20-9-12(5-6-19(3)4)8-14(15(17)18)16(20)22;1-4(2)5(3)6;/h8-9,11,13,15H,5-7H2,1-4H3;1,3H2,2H3;/q-1;;+1.
What are the key properties of potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene?
potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene has a molecular weight of 438.58 g/mol, XLogP of 1.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene is sourced from PubChem (CID 156728692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).