dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C25H34F3N3O4 — CID 71559094

IUPACdimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
InChIKeyVUSSPBFUEJHDJC-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.49
Rot. Bonds9

About dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 71559094) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID71559094
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Namedimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3
InChIKeyVUSSPBFUEJHDJC-UHFFFAOYSA-N
XLogP3.49
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 71559094) is dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VUSSPBFUEJHDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3.
What are the key properties of dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).