allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate
TL;DR: allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate (CAS 488122-08-3) is a chemical compound with molecular formula C26H21ClF3N3O3S and molecular weight 547.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Also Known As: allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate, prop-2-en-1-yl 6-({2-[(3-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate, prop-2-enyl 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C26H21ClF3N3O3S |
|---|---|
| Molecular Weight | 547.09 g/mol |
| LogP | 6.15588 |
| Topological Polar Surface Area | 91.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 547.0944 |
| Heavy Atoms | 37 |
| Complexity | 1332.0775 |
Chemical Identifiers
| CAS Number | 488122-08-3 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)SCC(=O)NC2=CC(=CC=C2)Cl)C#N)C3=CC=CC=C3C(F)(F)F)C(=O)OCC=C |
Product Overview
allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate (CAS 488122-08-3), with molecular formula C26H21ClF3N3O3S and molecular weight 547.09 g/mol. IUPAC: prop-2-enyl 6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate
Property Insights of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate
The XLogP value of 6.15588 indicates that allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.22 Ų falls within the moderate polarity range, balancing permeability and solubility for allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate. Following Lipinski's Rule of Five, allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate?
The CAS number of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate is 488122-08-3.
What is the molecular formula of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate?
The molecular formula of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate is C26H21ClF3N3O3S.
What is the molecular weight of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate?
The molecular weight of allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate is 547.09 g/mol.
Where can I buy allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate?
You can request a quote for allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for allyl 6-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.