5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H28F2N2O4 — CID 10389980

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc(F)cc(F)c1
InChIInChI=1S/C26H28F2N2O4/c1-16-22(25(31)33-4)24(19-12-20(27)14-21(28)13-19)23(17(2)29-16)26(32)34-11-10-30(3)15-18-8-6-5-7-9-18/h5-9,12-14,24,29H,10-11,15H2,1-4H3
InChIKeyFKOUVRWUPPPDDZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.05
Rot. Bonds8

About 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10389980) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10389980
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc(F)cc(F)c1
InChIInChI=1S/C26H28F2N2O4/c1-16-22(25(31)33-4)24(19-12-20(27)14-21(28)13-19)23(17(2)29-16)26(32)34-11-10-30(3)15-18-8-6-5-7-9-18/h5-9,12-14,24,29H,10-11,15H2,1-4H3
InChIKeyFKOUVRWUPPPDDZ-UHFFFAOYSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-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 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10389980) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc(F)cc(F)c1.
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FKOUVRWUPPPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-16-22(25(31)33-4)24(19-12-20(27)14-21(28)13-19)23(17(2)29-16)26(32)34-11-10-30(3)15-18-8-6-5-7-9-18/h5-9,12-14,24,29H,10-11,15H2,1-4H3.
What are the key properties of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-(3,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10389980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).