4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one

C19H21F3N2O3 — CID 154949437

IUPAC4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESC=C1CCN(Cc2c(C)cc(C)[nH]c2=O)C(=O)/C1=C(C(/O)=C\C)\C(F)(F)F
InChIInChI=1S/C19H21F3N2O3/c1-5-14(25)16(19(20,21)22)15-10(2)6-7-24(18(15)27)9-13-11(3)8-12(4)23-17(13)26/h5,8,25H,2,6-7,9H2,1,3-4H3,(H,23,26)/b14-5+,16-15-
InChIKeyQZOHLCZYBWFEQU-IYNOHWIVSA-N
MW382.38 g/mol
LogP3.60
Rot. Bonds3

About 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one

4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 154949437) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one
PubChem CID154949437
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one
SMILESC=C1CCN(Cc2c(C)cc(C)[nH]c2=O)C(=O)/C1=C(C(/O)=C\C)\C(F)(F)F
InChIInChI=1S/C19H21F3N2O3/c1-5-14(25)16(19(20,21)22)15-10(2)6-7-24(18(15)27)9-13-11(3)8-12(4)23-17(13)26/h5,8,25H,2,6-7,9H2,1,3-4H3,(H,23,26)/b14-5+,16-15-
InChIKeyQZOHLCZYBWFEQU-IYNOHWIVSA-N
XLogP3.60
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one (CID 154949437) is 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one is C=C1CCN(Cc2c(C)cc(C)[nH]c2=O)C(=O)/C1=C(C(/O)=C\C)\C(F)(F)F.
What is the InChIKey of 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is QZOHLCZYBWFEQU-IYNOHWIVSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-5-14(25)16(19(20,21)22)15-10(2)6-7-24(18(15)27)9-13-11(3)8-12(4)23-17(13)26/h5,8,25H,2,6-7,9H2,1,3-4H3,(H,23,26)/b14-5+,16-15-.
What are the key properties of 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 382.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[[(3Z)-4-methylidene-2-oxo-3-[(E)-1,1,1-trifluoro-3-hydroxypent-3-en-2-ylidene]piperidin-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 154949437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).