5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

C16H13F3N2O6 — CID 70054780

IUPAC5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O6/c1-7-10(14(22)23)11(8-4-3-5-9(6-8)21(25)26)12(15(24)27-2)13(20-7)16(17,18)19/h3-6,11,20H,1-2H3,(H,22,23)
InChIKeyNGVPOXSKHYFYJP-UHFFFAOYSA-N
MW386.28 g/mol
LogP2.63
Rot. Bonds4

About 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70054780) has the molecular formula C16H13F3N2O6 and a molecular weight of 386.28 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70054780
Molecular FormulaC16H13F3N2O6
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Name5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O6/c1-7-10(14(22)23)11(8-4-3-5-9(6-8)21(25)26)12(15(24)27-2)13(20-7)16(17,18)19/h3-6,11,20H,1-2H3,(H,22,23)
InChIKeyNGVPOXSKHYFYJP-UHFFFAOYSA-N
XLogP2.63
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060736
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680716
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
3-O-(6-bromohexyl) 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70067778
3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680744
3-O-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680694
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70054780) is 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NGVPOXSKHYFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O6/c1-7-10(14(22)23)11(8-4-3-5-9(6-8)21(25)26)12(15(24)27-2)13(20-7)16(17,18)19/h3-6,11,20H,1-2H3,(H,22,23).
What are the key properties of 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 386.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70054780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).