diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C23H27F3N2O4 — CID 70608271

IUPACdiethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-4-31-21(29)17-14(3)27-20(28-12-8-9-13-28)19(22(30)32-5-2)18(17)15-10-6-7-11-16(15)23(24,25)26/h6-7,10-11,17-18H,4-5,8-9,12-13H2,1-3H3
InChIKeyBFLRBOXRPXXWIP-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.31
Rot. Bonds6

About diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70608271) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70608271
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Namediethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-4-31-21(29)17-14(3)27-20(28-12-8-9-13-28)19(22(30)32-5-2)18(17)15-10-6-7-11-16(15)23(24,25)26/h6-7,10-11,17-18H,4-5,8-9,12-13H2,1-3H3
InChIKeyBFLRBOXRPXXWIP-UHFFFAOYSA-N
XLogP4.31
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-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 diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 70608271) is diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BFLRBOXRPXXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-4-31-21(29)17-14(3)27-20(28-12-8-9-13-28)19(22(30)32-5-2)18(17)15-10-6-7-11-16(15)23(24,25)26/h6-7,10-11,17-18H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).