tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate

C20H23FN2O2 — CID 46914166

IUPACtert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate
SMILESCC1=C(C#N)C(C)(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C20H23FN2O2/c1-12-16(11-22)20(6,14-7-9-15(21)10-8-14)17(13(2)23-12)18(24)25-19(3,4)5/h7-10,23H,1-6H3
InChIKeyWAWIBIZHQRQPHD-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate

tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate (PubChem CID 46914166) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate
PubChem CID46914166
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate
SMILESCC1=C(C#N)C(C)(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C20H23FN2O2/c1-12-16(11-22)20(6,14-7-9-15(21)10-8-14)17(13(2)23-12)18(24)25-19(3,4)5/h7-10,23H,1-6H3
InChIKeyWAWIBIZHQRQPHD-UHFFFAOYSA-N
XLogP4.10
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44306537
3-O-methyl 5-O-(2-methylpropyl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334381
Dipropan-2-yl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 987035
Dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5256492
Ethyl 5-cyano-2-(2-ethoxy-2-oxoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 44290430
Tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 46237842
CID 46237978
CID 46237978
5-O-tert-butyl 3-O-methyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914019
Tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 46914165
CID 46914167
CID 46914167
Dimethyl 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1533485
Ethyl 6-amino-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 14339392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate (CID 46914166) is tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate is CC1=C(C#N)C(C)(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate?
The InChIKey is WAWIBIZHQRQPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-12-16(11-22)20(6,14-7-9-15(21)10-8-14)17(13(2)23-12)18(24)25-19(3,4)5/h7-10,23H,1-6H3.
What are the key properties of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate?
tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 46914166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).