bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate

C37H43F3N4O4 — CID 70426894

IUPACbis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2ccc(N(C)C)cc2)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N(C)C)cc2)=C(C)N1
InChIInChI=1S/C37H43F3N4O4/c1-24-31(35(45)47-22-8-10-26-13-17-28(18-14-26)43(3)4)33(30-12-7-21-41-34(30)37(38,39)40)32(25(2)42-24)36(46)48-23-9-11-27-15-19-29(20-16-27)44(5)6/h7,12-21,33,42H,8-11,22-23H2,1-6H3
InChIKeyBBLIUTDLAONNIO-UHFFFAOYSA-N
MW664.77 g/mol
LogP6.82
Rot. Bonds13

About bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate

bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70426894) has the molecular formula C37H43F3N4O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70426894
Molecular FormulaC37H43F3N4O4
Molecular Weight664.77 g/mol
Exact Mass664.32
IUPAC Namebis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCc2ccc(N(C)C)cc2)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N(C)C)cc2)=C(C)N1
InChIInChI=1S/C37H43F3N4O4/c1-24-31(35(45)47-22-8-10-26-13-17-28(18-14-26)43(3)4)33(30-12-7-21-41-34(30)37(38,39)40)32(25(2)42-24)36(46)48-23-9-11-27-15-19-29(20-16-27)44(5)6/h7,12-21,33,42H,8-11,22-23H2,1-6H3
InChIKeyBBLIUTDLAONNIO-UHFFFAOYSA-N
XLogP6.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-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 bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70426894) is bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCc2ccc(N(C)C)cc2)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N(C)C)cc2)=C(C)N1.
What is the InChIKey of bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BBLIUTDLAONNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N4O4/c1-24-31(35(45)47-22-8-10-26-13-17-28(18-14-26)43(3)4)33(30-12-7-21-41-34(30)37(38,39)40)32(25(2)42-24)36(46)48-23-9-11-27-15-19-29(20-16-27)44(5)6/h7,12-21,33,42H,8-11,22-23H2,1-6H3.
What are the key properties of bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate?
bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 664.77 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-(dimethylamino)phenyl]propyl] 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).