methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C18H19F3N2O4 — CID 70041086

IUPACmethyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C(CC)N1
InChIInChI=1S/C18H19F3N2O4/c1-4-12-15(17(24)27-3)14(16(23(25)26)13(5-2)22-12)10-8-6-7-9-11(10)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3
InChIKeyWJBQTQNJJOGEGK-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.13
Rot. Bonds5

About methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 70041086) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID70041086
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namemethyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C(CC)N1
InChIInChI=1S/C18H19F3N2O4/c1-4-12-15(17(24)27-3)14(16(23(25)26)13(5-2)22-12)10-8-6-7-9-11(10)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3
InChIKeyWJBQTQNJJOGEGK-UHFFFAOYSA-N
XLogP4.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 91799378
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 22839340
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 16680618
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2195084
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 70041086) is methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C(CC)N1.
What is the InChIKey of methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WJBQTQNJJOGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-4-12-15(17(24)27-3)14(16(23(25)26)13(5-2)22-12)10-8-6-7-9-11(10)18(19,20)21/h6-9,14,22H,4-5H2,1-3H3.
What are the key properties of methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70041086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).