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

C19H21FN2O2 — CID 46914165

IUPACtert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H21FN2O2/c1-11-15(10-21)17(13-6-8-14(20)9-7-13)16(12(2)22-11)18(23)24-19(3,4)5/h6-9,17,22H,1-5H3
InChIKeyZDGXHVBHHYGNPD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.93
Rot. Bonds2

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

tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914165) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914165
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Nametert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H21FN2O2/c1-11-15(10-21)17(13-6-8-14(20)9-7-13)16(12(2)22-11)18(23)24-19(3,4)5/h6-9,17,22H,1-5H3
InChIKeyZDGXHVBHHYGNPD-UHFFFAOYSA-N
XLogP3.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 46914165) is tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)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)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZDGXHVBHHYGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-11-15(10-21)17(13-6-8-14(20)9-7-13)16(12(2)22-11)18(23)24-19(3,4)5/h6-9,17,22H,1-5H3.
What are the key properties of tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.93, 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)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).