ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C18H17F3N2O2 — CID 14128480

IUPACethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-4-25-17(24)15-11(3)23-10(2)13(9-22)16(15)12-7-5-6-8-14(12)18(19,20)21/h5-8,16,23H,4H2,1-3H3
InChIKeyWTYHRWIQLALEQM-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.03
Rot. Bonds3

About ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 14128480) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID14128480
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Nameethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-4-25-17(24)15-11(3)23-10(2)13(9-22)16(15)12-7-5-6-8-14(12)18(19,20)21/h5-8,16,23H,4H2,1-3H3
InChIKeyWTYHRWIQLALEQM-UHFFFAOYSA-N
XLogP4.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 14128480) is ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WTYHRWIQLALEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-4-25-17(24)15-11(3)23-10(2)13(9-22)16(15)12-7-5-6-8-14(12)18(19,20)21/h5-8,16,23H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14128480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).