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

C31H45ClF3N5O4 — CID 71575763

IUPACdimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(CCN2CCN(C)CC2)N(C)C(CCN2CCN(C)CC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H44F3N5O4.ClH/c1-35-14-18-38(19-15-35)12-10-24-27(29(40)42-4)26(22-6-8-23(9-7-22)31(32,33)34)28(30(41)43-5)25(37(24)3)11-13-39-20-16-36(2)17-21-39;/h6-9,26H,10-21H2,1-5H3;1H
InChIKeyBXYKCLONUYNDJK-UHFFFAOYSA-N
MW644.18 g/mol
LogP3.29
Rot. Bonds9

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

dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 71575763) has the molecular formula C31H45ClF3N5O4 and a molecular weight of 644.18 g/mol. Its IUPAC name is dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
PubChem CID71575763
Molecular FormulaC31H45ClF3N5O4
Molecular Weight644.18 g/mol
Exact Mass643.31
IUPAC Namedimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C1=C(CCN2CCN(C)CC2)N(C)C(CCN2CCN(C)CC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C31H44F3N5O4.ClH/c1-35-14-18-38(19-15-35)12-10-24-27(29(40)42-4)26(22-6-8-23(9-7-22)31(32,33)34)28(30(41)43-5)25(37(24)3)11-13-39-20-16-36(2)17-21-39;/h6-9,26H,10-21H2,1-5H3;1H
InChIKeyBXYKCLONUYNDJK-UHFFFAOYSA-N
XLogP3.29
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575870
(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-dimethyl-6-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575991
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
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175336343
(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
methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 158130521
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 86897509
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
CID 175004400

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride (CID 71575763) is dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(CCN2CCN(C)CC2)N(C)C(CCN2CCN(C)CC2)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is BXYKCLONUYNDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O4.ClH/c1-35-14-18-38(19-15-35)12-10-24-27(29(40)42-4)26(22-6-8-23(9-7-22)31(32,33)34)28(30(41)43-5)25(37(24)3)11-13-39-20-16-36(2)17-21-39;/h6-9,26H,10-21H2,1-5H3;1H.
What are the key properties of dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 644.18 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 71575763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).