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

C20H24ClFN2O2 — CID 69022487

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(CC(C)(C)C)(C(=O)O)C(C)N1
InChIInChI=1S/C20H24ClFN2O2/c1-11-15(9-23)17(14-7-6-13(22)8-16(14)21)20(18(25)26,12(2)24-11)10-19(3,4)5/h6-8,12,17,24H,10H2,1-5H3,(H,25,26)
InChIKeyUADMZFAAMOJGOP-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.86
Rot. Bonds3

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

4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69022487) 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-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69022487
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(CC(C)(C)C)(C(=O)O)C(C)N1
InChIInChI=1S/C20H24ClFN2O2/c1-11-15(9-23)17(14-7-6-13(22)8-16(14)21)20(18(25)26,12(2)24-11)10-19(3,4)5/h6-8,12,17,24H,10H2,1-5H3,(H,25,26)
InChIKeyUADMZFAAMOJGOP-UHFFFAOYSA-N
XLogP4.86
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69022487) is 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CC1=C(C#N)C(c2ccc(F)cc2Cl)C(CC(C)(C)C)(C(=O)O)C(C)N1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is UADMZFAAMOJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-11-15(9-23)17(14-7-6-13(22)8-16(14)21)20(18(25)26,12(2)24-11)10-19(3,4)5/h6-8,12,17,24H,10H2,1-5H3,(H,25,26).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 4.86, 3 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-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69022487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).