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

C17H14F4N2O2 — CID 70323527

IUPACmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H14F4N2O2/c1-8-12(7-22)15(14(9(2)23-8)16(24)25-3)11-5-4-10(18)6-13(11)17(19,20)21/h4-6,15,23H,1-3H3
InChIKeyYAHUKDVCTWPJSZ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.78
Rot. Bonds2

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

methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70323527) has the molecular formula C17H14F4N2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70323527
Molecular FormulaC17H14F4N2O2
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Namemethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H14F4N2O2/c1-8-12(7-22)15(14(9(2)23-8)16(24)25-3)11-5-4-10(18)6-13(11)17(19,20)21/h4-6,15,23H,1-3H3
InChIKeyYAHUKDVCTWPJSZ-UHFFFAOYSA-N
XLogP3.78
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 11605418
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11676472

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70323527) is methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YAHUKDVCTWPJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2/c1-8-12(7-22)15(14(9(2)23-8)16(24)25-3)11-5-4-10(18)6-13(11)17(19,20)21/h4-6,15,23H,1-3H3.
What are the key properties of methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 354.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70323527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).