bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C19H15Cl2F6NO4 — CID 57031730

IUPACbis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCC(F)(F)F)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C19H15Cl2F6NO4/c1-8-12(16(29)31-6-18(22,23)24)14(10-4-3-5-11(20)15(10)21)13(9(2)28-8)17(30)32-7-19(25,26)27/h3-5,12,14H,6-7H2,1-2H3
InChIKeyGWWVMHJFUUNJGI-UHFFFAOYSA-N
MW506.23 g/mol
LogP5.65
Rot. Bonds5

About bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57031730) has the molecular formula C19H15Cl2F6NO4 and a molecular weight of 506.23 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57031730
Molecular FormulaC19H15Cl2F6NO4
Molecular Weight506.23 g/mol
Exact Mass505.03
IUPAC Namebis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCC(F)(F)F)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C19H15Cl2F6NO4/c1-8-12(16(29)31-6-18(22,23)24)14(10-4-3-5-11(20)15(10)21)13(9(2)28-8)17(30)32-7-19(25,26)27/h3-5,12,14H,6-7H2,1-2H3
InChIKeyGWWVMHJFUUNJGI-UHFFFAOYSA-N
XLogP5.65
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.23
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57031730) is bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCC(F)(F)F)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GWWVMHJFUUNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F6NO4/c1-8-12(16(29)31-6-18(22,23)24)14(10-4-3-5-11(20)15(10)21)13(9(2)28-8)17(30)32-7-19(25,26)27/h3-5,12,14H,6-7H2,1-2H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 506.23 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57031730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).