3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C20H20F3N3O7 — CID 46887925

IUPAC3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O7/c1-10-14(17(27)32-3)16(12-5-4-6-13(9-12)26(30)31)15(11(2)25-10)18(28)33-8-7-24-19(29)20(21,22)23/h4-6,9,16,25H,7-8H2,1-3H3,(H,24,29)
InChIKeyVHQGCYKOTXYZFM-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.22
Rot. Bonds7

About 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46887925) has the molecular formula C20H20F3N3O7 and a molecular weight of 471.39 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46887925
Molecular FormulaC20H20F3N3O7
Molecular Weight471.39 g/mol
Exact Mass471.13
IUPAC Name3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O7/c1-10-14(17(27)32-3)16(12-5-4-6-13(9-12)26(30)31)15(11(2)25-10)18(28)33-8-7-24-19(29)20(21,22)23/h4-6,9,16,25H,7-8H2,1-3H3,(H,24,29)
InChIKeyVHQGCYKOTXYZFM-UHFFFAOYSA-N
XLogP2.22
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
methyl 2,6-dimethyl-5-[2-(methylsulfamoyl)acetyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70045214
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
bis[3-(2-anilinoethylamino)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70435895
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[2-[4-(2-aminoethyl)phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70393862

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46887925) is 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VHQGCYKOTXYZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O7/c1-10-14(17(27)32-3)16(12-5-4-6-13(9-12)26(30)31)15(11(2)25-10)18(28)33-8-7-24-19(29)20(21,22)23/h4-6,9,16,25H,7-8H2,1-3H3,(H,24,29).
What are the key properties of 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46887925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).