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

C20H22F4N2O3 — CID 69023651

IUPAC5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(C)(C(=O)O)C(COC)N1
InChIInChI=1S/C20H22F4N2O3/c1-4-5-15-13(9-25)17(19(2,18(27)28)16(26-15)10-29-3)12-7-6-11(21)8-14(12)20(22,23)24/h6-8,16-17,26H,4-5,10H2,1-3H3,(H,27,28)
InChIKeyVCYGVBPAUPNKTO-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.21
Rot. Bonds6

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

5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69023651) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69023651
Molecular FormulaC20H22F4N2O3
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(C)(C(=O)O)C(COC)N1
InChIInChI=1S/C20H22F4N2O3/c1-4-5-15-13(9-25)17(19(2,18(27)28)16(26-15)10-29-3)12-7-6-11(21)8-14(12)20(22,23)24/h6-8,16-17,26H,4-5,10H2,1-3H3,(H,27,28)
InChIKeyVCYGVBPAUPNKTO-UHFFFAOYSA-N
XLogP4.21
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69023651) is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C(C)(C(=O)O)C(COC)N1.
What is the InChIKey of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is VCYGVBPAUPNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3/c1-4-5-15-13(9-25)17(19(2,18(27)28)16(26-15)10-29-3)12-7-6-11(21)8-14(12)20(22,23)24/h6-8,16-17,26H,4-5,10H2,1-3H3,(H,27,28).
What are the key properties of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69023651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).