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

C28H38F3N3O4 — CID 71575870

IUPACdimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN2CCCCC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N3O4/c1-32(2)17-13-21-24(26(35)37-4)23(19-9-11-20(12-10-19)28(29,30)31)25(27(36)38-5)22(33(21)3)14-18-34-15-7-6-8-16-34/h9-12,23H,6-8,13-18H2,1-5H3
InChIKeyQBEILHQSKJCBSK-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.42
Rot. Bonds9

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

dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 71575870) has the molecular formula C28H38F3N3O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID71575870
Molecular FormulaC28H38F3N3O4
Molecular Weight537.62 g/mol
Exact Mass537.28
IUPAC Namedimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCN(C)C)N(C)C(CCN2CCCCC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N3O4/c1-32(2)17-13-21-24(26(35)37-4)23(19-9-11-20(12-10-19)28(29,30)31)25(27(36)38-5)22(33(21)3)14-18-34-15-7-6-8-16-34/h9-12,23H,6-8,13-18H2,1-5H3
InChIKeyQBEILHQSKJCBSK-UHFFFAOYSA-N
XLogP4.42
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
CID 71575763
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175336343
dimethyl 1,2-dimethyl-6-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575991
methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 158130521
4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
CID 175004400
(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175007260
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 160707494
(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 158743302
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid
CID 154904433
ethyl (6R)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140579

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 71575870) is dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(CCN(C)C)N(C)C(CCN2CCCCC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QBEILHQSKJCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O4/c1-32(2)17-13-21-24(26(35)37-4)23(19-9-11-20(12-10-19)28(29,30)31)25(27(36)38-5)22(33(21)3)14-18-34-15-7-6-8-16-34/h9-12,23H,6-8,13-18H2,1-5H3.
What are the key properties of dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 537.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71575870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).