2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid

C23H23ClF4N2O9 — CID 70440173

IUPAC2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid
SMILESCOC(=O)C1=C(CF)NC(COCCN)=C(C(=O)O)C1c1cccc(Cl)c1C(F)(F)F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19ClF4N2O5.C4H4O4/c1-30-18(29)15-11(7-21)26-12(8-31-6-5-25)14(17(27)28)13(15)9-3-2-4-10(20)16(9)19(22,23)24;5-3(6)1-2-4(7)8/h2-4,13,26H,5-8,25H2,1H3,(H,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOOPPASBLVGZEPP-BTJKTKAUSA-N
MW582.89 g/mol
LogP2.47
Rot. Bonds10

About 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid

2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid (PubChem CID 70440173) has the molecular formula C23H23ClF4N2O9 and a molecular weight of 582.89 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid
PubChem CID70440173
Molecular FormulaC23H23ClF4N2O9
Molecular Weight582.89 g/mol
Exact Mass582.10
IUPAC Name2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid
SMILESCOC(=O)C1=C(CF)NC(COCCN)=C(C(=O)O)C1c1cccc(Cl)c1C(F)(F)F.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19ClF4N2O5.C4H4O4/c1-30-18(29)15-11(7-21)26-12(8-31-6-5-25)14(17(27)28)13(15)9-3-2-4-10(20)16(9)19(22,23)24;5-3(6)1-2-4(7)8/h2-4,13,26H,5-8,25H2,1H3,(H,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOOPPASBLVGZEPP-BTJKTKAUSA-N
XLogP2.47
TPSA185.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.89
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid 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 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid (CID 70440173) is 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid is COC(=O)C1=C(CF)NC(COCCN)=C(C(=O)O)C1c1cccc(Cl)c1C(F)(F)F.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid?
The InChIKey is OOPPASBLVGZEPP-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H19ClF4N2O5.C4H4O4/c1-30-18(29)15-11(7-21)26-12(8-31-6-5-25)14(17(27)28)13(15)9-3-2-4-10(20)16(9)19(22,23)24;5-3(6)1-2-4(7)8/h2-4,13,26H,5-8,25H2,1H3,(H,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid?
2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid has a molecular weight of 582.89 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-4-[3-chloro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70440173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).