5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C28H27ClF3N3O4 — CID 15665183

IUPAC5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCN(C)Cc2ccc(Cl)cc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H27ClF3N3O4/c1-4-38-27(37)25-22(15-33)34-17(2)23(24(25)20-7-5-6-8-21(20)28(30,31)32)26(36)39-14-13-35(3)16-18-9-11-19(29)12-10-18/h5-12,24,34H,4,13-14,16H2,1-3H3
InChIKeySRZVCEAAYMYFEB-UHFFFAOYSA-N
MW561.99 g/mol
LogP5.34
Rot. Bonds9

About 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15665183) has the molecular formula C28H27ClF3N3O4 and a molecular weight of 561.99 g/mol. Its IUPAC name is 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15665183
Molecular FormulaC28H27ClF3N3O4
Molecular Weight561.99 g/mol
Exact Mass561.16
IUPAC Name5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCN(C)Cc2ccc(Cl)cc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H27ClF3N3O4/c1-4-38-27(37)25-22(15-33)34-17(2)23(24(25)20-7-5-6-8-21(20)28(30,31)32)26(36)39-14-13-35(3)16-18-9-11-19(29)12-10-18/h5-12,24,34H,4,13-14,16H2,1-3H3
InChIKeySRZVCEAAYMYFEB-UHFFFAOYSA-N
XLogP5.34
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922835
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15665183) is 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCN(C)Cc2ccc(Cl)cc2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SRZVCEAAYMYFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O4/c1-4-38-27(37)25-22(15-33)34-17(2)23(24(25)20-7-5-6-8-21(20)28(30,31)32)26(36)39-14-13-35(3)16-18-9-11-19(29)12-10-18/h5-12,24,34H,4,13-14,16H2,1-3H3.
What are the key properties of 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 561.99 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[(4-chlorophenyl)methyl-methylamino]ethyl] 3-O-ethyl 2-cyano-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15665183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).