tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C19H20F2N2O2 — CID 46914167

IUPACtert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H20F2N2O2/c1-10-14(9-22)17(13-7-6-12(20)8-15(13)21)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3
InChIKeyCJMJCYNEEIIMMY-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914167) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914167
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H20F2N2O2/c1-10-14(9-22)17(13-7-6-12(20)8-15(13)21)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3
InChIKeyCJMJCYNEEIIMMY-UHFFFAOYSA-N
XLogP4.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Dimethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44306537
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
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-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726139
Dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5256492
Methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 11558794
Diethyl 4-(2,3-difluorophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate
CID 46888217
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2840406
ethyl 6-amino-5-cyano-4-(2,5-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3470882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 46914167) is tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2ccc(F)cc2F)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CJMJCYNEEIIMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-10-14(9-22)17(13-7-6-12(20)8-15(13)21)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3.
What are the key properties of tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 5-cyano-4-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.06, 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-(2,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).