[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H18ClFN2O3 — CID 8511813

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(Cl)n1
InChIInChI=1S/C18H18ClFN2O3/c1-11-8-12(2)21-17(19)16(11)18(24)25-10-15(23)22(3)9-13-6-4-5-7-14(13)20/h4-8H,9-10H2,1-3H3
InChIKeyYGZCMULFMYFOBY-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.31
Rot. Bonds5

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511813) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511813
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(Cl)n1
InChIInChI=1S/C18H18ClFN2O3/c1-11-8-12(2)21-17(19)16(11)18(24)25-10-15(23)22(3)9-13-6-4-5-7-14(13)20/h4-8H,9-10H2,1-3H3
InChIKeyYGZCMULFMYFOBY-UHFFFAOYSA-N
XLogP3.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807880
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459905
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511918
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033076
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 55401174
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511706
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346520
N-[(2-fluorophenyl)methyl]-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 112789802
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563364

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511813) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(Cl)n1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is YGZCMULFMYFOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-11-8-12(2)21-17(19)16(11)18(24)25-10-15(23)22(3)9-13-6-4-5-7-14(13)20/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 364.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).