ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate|Ethyl 1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]-2-methyl-6...

General Information

Structure

Molecular Formula

C₁₆H₁₇ClF₃N₃O₃

Molecular Mass

391.7726896

Exact Mass

391.09105376

Charge

InChI

InChI=1S/C16H17ClF3N3O3/c1-4-26-15(25)11-5-6-13(24)23(9(11)2)22(3)14-12(17)7-10(8-21-14)16(18,19)20/h7-8H,4-6H2,1-3H3

InChIKey

JPYWOMGBEGLQPX-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1=C(C)N(C(=O)CC1)N(c1ncc(cc1Cl)C(F)(F)F)C

Isomeric Smiles

N1(C(=C(C(=O)OCC)CCC1=O)C)N(c1ncc(cc1Cl)C(F)(F)F)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.1280792

LogD (pH = 7.4)

3.1281633

Log P

3.1281645

Molar Refractivity

100.709

Polarizability

33.239834

Polar Surface Area

62.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

Synonyms

Ethyl 1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylateEthyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl ](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-ethyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

IUPAC Traditional name

ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-4,5-dihydropyridine-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD01568671

PubChem CID

2783050

PubChem SID

162046612

Registration numbers

Properties