4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C20H24ClFN2O2 — CID 68797380

About 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68797380) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
• PubChem CID: 68797380
• Molecular Formula: C20H24ClFN2O2
• Molecular Weight: 378.88 g/mol
• Exact Mass: 378.15
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
• SMILES: CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(CCC)C(=O)O
• InChI: InChI=1S/C20H24ClFN2O2/c1-4-6-17-20(9-5-2,19(25)26)18(15(11-23)12(3)24-17)14-8-7-13(22)10-16(14)21/h7-8,10,17-18,24H,4-6,9H2,1-3H3,(H,25,26)
• InChIKey: AXFWVDXEBVNSNY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.88
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68797380) is 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(CCC)C(=O)O.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?

The InChIKey is AXFWVDXEBVNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-4-6-17-20(9-5-2,19(25)26)18(15(11-23)12(3)24-17)14-8-7-13(22)10-16(14)21/h7-8,10,17-18,24H,4-6,9H2,1-3H3,(H,25,26).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?

4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68797380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).