2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

C24H13Cl3F6N4O2 — CID 158669344

IUPAC2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Cl)cn1
InChIInChI=1S/C13H8ClF3N2O2.C11H5Cl2F3N2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17;12-8-5-18-10(13)3-7(8)6-1-2-9(17-4-6)11(14,15)16/h2-6H,1H3;1-5H
InChIKeyIDTHIHQSVFQVLM-UHFFFAOYSA-N
MW609.74 g/mol
LogP8.07
Rot. Bonds3

About 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 158669344) has the molecular formula C24H13Cl3F6N4O2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
PubChem CID158669344
Molecular FormulaC24H13Cl3F6N4O2
Molecular Weight609.74 g/mol
Exact Mass608.00
IUPAC Name2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Cl)cn1
InChIInChI=1S/C13H8ClF3N2O2.C11H5Cl2F3N2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17;12-8-5-18-10(13)3-7(8)6-1-2-9(17-4-6)11(14,15)16/h2-6H,1H3;1-5H
InChIKeyIDTHIHQSVFQVLM-UHFFFAOYSA-N
XLogP8.07
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-5-(3-trifluoromethyl-phenyl)-pyridine-2-carboxylic acid methyl ester
CID 57441134
Methyl 5-chloro-3-(3-(trifluoromethyl)phenyl)picolinate
CID 57441136
Methyl 3,4-dichloro-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 57441140
Methyl 5-chloro-4-(3-fluorophenyl)picolinate
CID 58443263
4-Chloro-3-methyl-5-(3-trifluoromethyl-phenyl)-pyridine-2-carboxylic acid methyl ester
CID 67025389
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]pyridine-2-carboxylic acid
CID 68948738
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate;hydrochloride
CID 87129171
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxylate
CID 87129212
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)pyridin-3-yl]pyridine-4-carboxylate;hydrochloride
CID 87129249
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 87129250
5-Chloro-4-(4-fluorobenzyl)-pyridine-2-carboxylic acid methyl ester
CID 90203917
Methyl 4-amino-5,6'-dichloro-3-fluoro-[2,3'-bipyridine]-6-carboxylate
CID 90414608

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (CID 158669344) is 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Cl)cn1.
What is the InChIKey of 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is IDTHIHQSVFQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2.C11H5Cl2F3N2/c1-21-12(20)10-4-8(9(14)6-18-10)7-2-3-11(19-5-7)13(15,16)17;12-8-5-18-10(13)3-7(8)6-1-2-9(17-4-6)11(14,15)16/h2-6H,1H3;1-5H.
What are the key properties of 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 609.74 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 158669344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).