ContaminantDB: dimethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)benzoyl]amino}methyl)malonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:49:08 UTC

Update Date

2016-11-09 01:22:54 UTC

Accession Number

CHEM043320

Identification

Common Name

dimethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)benzoyl]amino}methyl)malonate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl}-2-(trifluoromethyl)benzene-1-carboximidate	Generator

Chemical Formula

C₂₀H₁₅ClF₆N₂O₅

Average Molecular Mass

512.790 g/mol

Monoisotopic Mass

512.057 g/mol

CAS Registry Number

895525-76-5

IUPAC Name

N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl}-2-(trifluoromethyl)benzene-1-carboximidic acid

Traditional Name

N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl}-2-(trifluoromethyl)benzenecarboximidic acid

SMILES

COC(=O)C(CN=C(O)C1=CC=CC=C1C(F)(F)F)(C(=O)OC)C1=C(Cl)C=C(C=N1)C(F)(F)F

InChI Identifier

InChI=1S/C20H15ClF6N2O5/c1-33-16(31)18(17(32)34-2,14-13(21)7-10(8-28-14)19(22,23)24)9-29-15(30)11-5-3-4-6-12(11)20(25,26)27/h3-8H,9H2,1-2H3,(H,29,30)

InChI Key

OJDVSCNYYIJNDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Alkyl halide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.83	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.3	ChemAxon
pKa (Strongest Basic)	2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.08 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.99 m³·mol⁻¹	ChemAxon
Polarizability	41.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0007590000-2b69db58fcbc619f9965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0439210000-07bf947e8627d6b50fb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0492000000-a82726609e7ec6dabf88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0001910000-57fbd61b343afbba0a89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0215910000-ab0fbc640c02b2a6e430	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-4923100000-a5a5a7af643c078f428d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

135182917

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

dimethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)benzoyl]amino}methyl)malonate (CHEM043320)

Structure for CHEM043320: dimethyl [3-chloro-5-(trifluoromethyl)pyridin-2-yl]({[2-(trifluoromethyl)benzoyl]amino}methyl)malonate