diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C23H26F3NO4 — CID 15170369

IUPACdiethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(C)=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4/c1-5-30-21(28)18-13(3)27(17-10-11-17)14(4)19(22(29)31-6-2)20(18)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17,20H,5-6,10-11H2,1-4H3
InChIKeyZQCFQXCZJBAMAY-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.94
Rot. Bonds6

About diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 15170369) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID15170369
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Namediethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(C)=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4/c1-5-30-21(28)18-13(3)27(17-10-11-17)14(4)19(22(29)31-6-2)20(18)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17,20H,5-6,10-11H2,1-4H3
InChIKeyZQCFQXCZJBAMAY-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 54236082
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842967
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
CID 67313964
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 26342803
ethyl 4-[2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45209109

Frequently Asked Questions

What is the IUPAC name of diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 15170369) is diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C2CC2)C(C)=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZQCFQXCZJBAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-5-30-21(28)18-13(3)27(17-10-11-17)14(4)19(22(29)31-6-2)20(18)15-8-7-9-16(12-15)23(24,25)26/h7-9,12,17,20H,5-6,10-11H2,1-4H3.
What are the key properties of diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 437.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 15170369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).