5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C36H38F3N3O4 — CID 67932059

IUPAC5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C36H38F3N3O4/c1-3-45-34(44)31-30(27-16-10-11-17-28(27)36(37,38)39)29(24(2)41-32(31)40)33(43)46-23-22-42-20-18-35(19-21-42,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,30,41H,3,18-23,40H2,1-2H3
InChIKeyPNLFINXMJRKHMQ-UHFFFAOYSA-N
MW633.71 g/mol
LogP6.02
Rot. Bonds9

About 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67932059) has the molecular formula C36H38F3N3O4 and a molecular weight of 633.71 g/mol. Its IUPAC name is 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67932059
Molecular FormulaC36H38F3N3O4
Molecular Weight633.71 g/mol
Exact Mass633.28
IUPAC Name5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C36H38F3N3O4/c1-3-45-34(44)31-30(27-16-10-11-17-28(27)36(37,38)39)29(24(2)41-32(31)40)33(43)46-23-22-42-20-18-35(19-21-42,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,30,41H,3,18-23,40H2,1-2H3
InChIKeyPNLFINXMJRKHMQ-UHFFFAOYSA-N
XLogP6.02
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 67932059) is 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PNLFINXMJRKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O4/c1-3-45-34(44)31-30(27-16-10-11-17-28(27)36(37,38)39)29(24(2)41-32(31)40)33(43)46-23-22-42-20-18-35(19-21-42,25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-17,30,41H,3,18-23,40H2,1-2H3.
What are the key properties of 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 633.71 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-ethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67932059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).