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

C22H28ClFN2O3 — CID 69023339

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

3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69023339) has the molecular formula C22H28ClFN2O3 and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
• PubChem CID: 69023339
• Molecular Formula: C22H28ClFN2O3
• Molecular Weight: 422.93 g/mol
• Exact Mass: 422.18
• IUPAC Name: 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
• SMILES: COCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C22H28ClFN2O3/c1-13-16(12-25)19(15-9-8-14(24)11-17(15)23)22(20(27)28,21(2,3)4)18(26-13)7-6-10-29-5/h8-9,11,18-19,26H,6-7,10H2,1-5H3,(H,27,28)
• InChIKey: MJGSFTBEUYTPSG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.93
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69023339) is 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

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

The canonical SMILES for 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(C(=O)O)C(C)(C)C.

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

The InChIKey is MJGSFTBEUYTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3/c1-13-16(12-25)19(15-9-8-14(24)11-17(15)23)22(20(27)28,21(2,3)4)18(26-13)7-6-10-29-5/h8-9,11,18-19,26H,6-7,10H2,1-5H3,(H,27,28).

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

3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 422.93 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69023339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).