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

C41H47F3N2O5 — CID 19017621

IUPAC5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C41H47F3N2O5/c1-4-50-38(47)35-29(2)45-30(3)36(37(35)33-19-11-12-20-34(33)41(42,43)44)39(48)51-28-14-27-49-26-13-23-46-24-21-40(22-25-46,31-15-7-5-8-16-31)32-17-9-6-10-18-32/h5-12,15-20,37,45H,4,13-14,21-28H2,1-3H3
InChIKeyYQNZIQFKGQCSMY-UHFFFAOYSA-N
MW704.83 g/mol
LogP7.93
Rot. Bonds14

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

5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19017621) has the molecular formula C41H47F3N2O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19017621
Molecular FormulaC41H47F3N2O5
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC Name5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C41H47F3N2O5/c1-4-50-38(47)35-29(2)45-30(3)36(37(35)33-19-11-12-20-34(33)41(42,43)44)39(48)51-28-14-27-49-26-13-23-46-24-21-40(22-25-46,31-15-7-5-8-16-31)32-17-9-6-10-18-32/h5-12,15-20,37,45H,4,13-14,21-28H2,1-3H3
InChIKeyYQNZIQFKGQCSMY-UHFFFAOYSA-N
XLogP7.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-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-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19017621) is 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YQNZIQFKGQCSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N2O5/c1-4-50-38(47)35-29(2)45-30(3)36(37(35)33-19-11-12-20-34(33)41(42,43)44)39(48)51-28-14-27-49-26-13-23-46-24-21-40(22-25-46,31-15-7-5-8-16-31)32-17-9-6-10-18-32/h5-12,15-20,37,45H,4,13-14,21-28H2,1-3H3.
What are the key properties of 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 704.83 g/mol, XLogP of 7.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19017621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).