3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one

C18H16ClF3N2O2 — CID 142452921

IUPAC3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
SMILESCCn1c(-c2c(F)cc(F)cc2F)c(C(=O)C=CN(C)C)cc(Cl)c1=O
InChIInChI=1S/C18H16ClF3N2O2/c1-4-24-17(16-13(21)7-10(20)8-14(16)22)11(9-12(19)18(24)26)15(25)5-6-23(2)3/h5-9H,4H2,1-3H3
InChIKeyWZLOCUFVRQJXSZ-UHFFFAOYSA-N
MW384.79 g/mol
LogP3.86
Rot. Bonds5

About 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one

3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one (PubChem CID 142452921) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
PubChem CID142452921
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
SMILESCCn1c(-c2c(F)cc(F)cc2F)c(C(=O)C=CN(C)C)cc(Cl)c1=O
InChIInChI=1S/C18H16ClF3N2O2/c1-4-24-17(16-13(21)7-10(20)8-14(16)22)11(9-12(19)18(24)26)15(25)5-6-23(2)3/h5-9H,4H2,1-3H3
InChIKeyWZLOCUFVRQJXSZ-UHFFFAOYSA-N
XLogP3.86
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-ethyl-5-(N-methoxy-C-propan-2-ylcarbonimidoyl)-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142496618
3-chloro-1-ethyl-5-propan-2-yl-6-(2,4,6-trifluorophenyl)pyridin-2-one;1-ethyl-5-propan-2-yl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 158808152
5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid
CID 157135187
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
3-chloro-1-ethyl-5-(2,2,2-trifluoro-1-methoxyethyl)-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452810
5-(4-bromopyrazol-1-yl)-3-chloro-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one;5-(4-bromopyrazol-1-yl)-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 157320223
3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde
CID 142496601
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
3-bromo-5-(2-chlorophenyl)-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452788
3-chloro-6-(2,6-difluorophenyl)-1-ethyl-5-(1-hydroxy-2-methylpropyl)pyridin-2-one
CID 142452813
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one?
The IUPAC name of 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one (CID 142452921) is 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one?
The canonical SMILES for 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one is CCn1c(-c2c(F)cc(F)cc2F)c(C(=O)C=CN(C)C)cc(Cl)c1=O.
What is the InChIKey of 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one?
The InChIKey is WZLOCUFVRQJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c1-4-24-17(16-13(21)7-10(20)8-14(16)22)11(9-12(19)18(24)26)15(25)5-6-23(2)3/h5-9H,4H2,1-3H3.
What are the key properties of 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one?
3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one has a molecular weight of 384.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one is sourced from PubChem (CID 142452921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).