2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

C21H22F4N2O4 — CID 91229511

About 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91229511) has the molecular formula C21H22F4N2O4 and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
• PubChem CID: 91229511
• Molecular Formula: C21H22F4N2O4
• Molecular Weight: 442.41 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
• SMILES: CC(=O)OCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
• InChI: InChI=1S/C21H22F4N2O4/c1-11-15(10-26)18(14-7-6-13(22)9-16(14)21(23,24)25)20(3,19(29)30)17(27-11)5-4-8-31-12(2)28/h6-7,9,15,17-18H,4-5,8H2,1-3H3,(H,29,30)
• InChIKey: YRTXLIZBIRHKJP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91229511) is 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CC(=O)OCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O.

What is the InChIKey of 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The InChIKey is YRTXLIZBIRHKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4/c1-11-15(10-26)18(14-7-6-13(22)9-16(14)21(23,24)25)20(3,19(29)30)17(27-11)5-4-8-31-12(2)28/h6-7,9,15,17-18H,4-5,8H2,1-3H3,(H,29,30).

What are the key properties of 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 442.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyloxypropyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91229511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).