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

C23H30ClFN2O2 — CID 68797393

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C23H30ClFN2O2/c1-6-7-19-23(21(28)29,11-10-22(3,4)5)20(17(13-26)14(2)27-19)16-9-8-15(25)12-18(16)24/h8-9,12,19-20,27H,6-7,10-11H2,1-5H3,(H,28,29)
InChIKeyRZWAHKMIZFJBOC-UHFFFAOYSA-N
MW420.96 g/mol
LogP6.03
Rot. Bonds6

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

4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68797393) has the molecular formula C23H30ClFN2O2 and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68797393
Molecular FormulaC23H30ClFN2O2
Molecular Weight420.96 g/mol
Exact Mass420.20
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C23H30ClFN2O2/c1-6-7-19-23(21(28)29,11-10-22(3,4)5)20(17(13-26)14(2)27-19)16-9-8-15(25)12-18(16)24/h8-9,12,19-20,27H,6-7,10-11H2,1-5H3,(H,28,29)
InChIKeyRZWAHKMIZFJBOC-UHFFFAOYSA-N
XLogP6.03
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 56.03
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-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68797393) is 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(CCC(C)(C)C)C(=O)O.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is RZWAHKMIZFJBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O2/c1-6-7-19-23(21(28)29,11-10-22(3,4)5)20(17(13-26)14(2)27-19)16-9-8-15(25)12-18(16)24/h8-9,12,19-20,27H,6-7,10-11H2,1-5H3,(H,28,29).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 420.96 g/mol, XLogP of 6.03, 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-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68797393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).