methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride

C22H25ClF3N3O4 — CID 158130521

IUPACmethyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
SMILESCl.[C-]#[N+]C1=C(COC=O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CCN(C)C)N1C
InChIInChI=1S/C22H24F3N3O4.ClH/c1-26-20-16(12-32-13-29)18(14-6-8-15(9-7-14)22(23,24)25)19(21(30)31-5)17(28(20)4)10-11-27(2)3;/h6-9,13,18H,10-12H2,2-5H3;1H
InChIKeyNAQADKUABHPDEO-UHFFFAOYSA-N
MW487.91 g/mol
LogP3.84
Rot. Bonds8

About methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride

methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride (PubChem CID 158130521) has the molecular formula C22H25ClF3N3O4 and a molecular weight of 487.91 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
PubChem CID158130521
Molecular FormulaC22H25ClF3N3O4
Molecular Weight487.91 g/mol
Exact Mass487.15
IUPAC Namemethyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
SMILESCl.[C-]#[N+]C1=C(COC=O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CCN(C)C)N1C
InChIInChI=1S/C22H24F3N3O4.ClH/c1-26-20-16(12-32-13-29)18(14-6-8-15(9-7-14)22(23,24)25)19(21(30)31-5)17(28(20)4)10-11-27(2)3;/h6-9,13,18H,10-12H2,2-5H3;1H
InChIKeyNAQADKUABHPDEO-UHFFFAOYSA-N
XLogP3.84
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175336343
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
dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
CID 71575763
(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 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
CID 175004400
dimethyl 1,2-dimethyl-6-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575991
(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-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
CID 15813207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride (CID 158130521) is methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride is Cl.[C-]#[N+]C1=C(COC=O)C(c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CCN(C)C)N1C.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?
The InChIKey is NAQADKUABHPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4.ClH/c1-26-20-16(12-32-13-29)18(14-6-8-15(9-7-14)22(23,24)25)19(21(30)31-5)17(28(20)4)10-11-27(2)3;/h6-9,13,18H,10-12H2,2-5H3;1H.
What are the key properties of methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?
methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride has a molecular weight of 487.91 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158130521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).