methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

C20H13Cl3F3N3O4 — CID 158032357

IUPACmethyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C13H8ClF3N2O2.C7H5Cl2NO2/c1-21-12(20)8-6-18-10(4-9(8)14)7-2-3-11(19-5-7)13(15,16)17;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-6H,1H3;2-3H,1H3
InChIKeyFHIHKRILOATFPJ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.78
Rot. Bonds3

About methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 158032357) has the molecular formula C20H13Cl3F3N3O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
PubChem CID158032357
Molecular FormulaC20H13Cl3F3N3O4
Molecular Weight522.69 g/mol
Exact Mass520.99
IUPAC Namemethyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C13H8ClF3N2O2.C7H5Cl2NO2/c1-21-12(20)8-6-18-10(4-9(8)14)7-2-3-11(19-5-7)13(15,16)17;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-6H,1H3;2-3H,1H3
InChIKeyFHIHKRILOATFPJ-UHFFFAOYSA-N
XLogP5.78
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-Chloroquinoline-3-carboxylate
CID 268963
Ethyl 4,6-dichloroquinoline-3-carboxylate
CID 1479087
Methyl 5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylate;hydrochloride
CID 45261022
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Endo-methyl 6-(8-(bis(2-chlorophenyl)methyl)-3-carbamoyl-8-azabicyclo[3.2.1]octan-3-yl)nicotinate
CID 76320663
{4-[(2-Chloropyridine-3-carbonyloxy)methyl]phenyl}methyl 2-chloropyridine-3-carboxylate
CID 2497252
Ethyl 4-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 725465
Methyl 6-(3,4-dichlorophenyl)pyridine-3-carboxylate
CID 21936436
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (CID 158032357) is methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.
What is the InChIKey of methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is FHIHKRILOATFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2.C7H5Cl2NO2/c1-21-12(20)8-6-18-10(4-9(8)14)7-2-3-11(19-5-7)13(15,16)17;1-12-7(11)4-3-10-6(9)2-5(4)8/h2-6H,1H3;2-3H,1H3.
What are the key properties of methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 158032357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).