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

C23H28F4N2O2 — CID 68801487

IUPAC5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C(=O)O)C(C)(C)CC
InChIInChI=1S/C23H28F4N2O2/c1-6-8-18-22(20(30)31,21(4,5)7-2)19(16(12-28)13(3)29-18)15-10-9-14(24)11-17(15)23(25,26)27/h9-11,18-19,29H,6-8H2,1-5H3,(H,30,31)
InChIKeyHXBYYZYNJHZJBP-UHFFFAOYSA-N
MW440.48 g/mol
LogP6.00
Rot. Bonds6

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

5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68801487) has the molecular formula C23H28F4N2O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68801487
Molecular FormulaC23H28F4N2O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C(=O)O)C(C)(C)CC
InChIInChI=1S/C23H28F4N2O2/c1-6-8-18-22(20(30)31,21(4,5)7-2)19(16(12-28)13(3)29-18)15-10-9-14(24)11-17(15)23(25,26)27/h9-11,18-19,29H,6-8H2,1-5H3,(H,30,31)
InChIKeyHXBYYZYNJHZJBP-UHFFFAOYSA-N
XLogP6.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68801487) is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C(=O)O)C(C)(C)CC.
What is the InChIKey of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is HXBYYZYNJHZJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N2O2/c1-6-8-18-22(20(30)31,21(4,5)7-2)19(16(12-28)13(3)29-18)15-10-9-14(24)11-17(15)23(25,26)27/h9-11,18-19,29H,6-8H2,1-5H3,(H,30,31).
What are the key properties of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68801487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).