3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C21H24F4N2O3 — CID 68802897

IUPAC3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H24F4N2O3/c1-4-5-8-20(19(28)29)17(11-30-3)27-12(2)15(10-26)18(20)14-7-6-13(22)9-16(14)21(23,24)25/h6-7,9,17-18,27H,4-5,8,11H2,1-3H3,(H,28,29)
InChIKeyCGCMXVXFPAQCGT-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.61
Rot. Bonds7

About 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68802897) has the molecular formula C21H24F4N2O3 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68802897
Molecular FormulaC21H24F4N2O3
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H24F4N2O3/c1-4-5-8-20(19(28)29)17(11-30-3)27-12(2)15(10-26)18(20)14-7-6-13(22)9-16(14)21(23,24)25/h6-7,9,17-18,27H,4-5,8,11H2,1-3H3,(H,28,29)
InChIKeyCGCMXVXFPAQCGT-UHFFFAOYSA-N
XLogP4.61
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68802897) is 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is CGCMXVXFPAQCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O3/c1-4-5-8-20(19(28)29)17(11-30-3)27-12(2)15(10-26)18(20)14-7-6-13(22)9-16(14)21(23,24)25/h6-7,9,17-18,27H,4-5,8,11H2,1-3H3,(H,28,29).
What are the key properties of 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 428.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68802897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).