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

C21H18ClFN2O2 — CID 91124100

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1N=C(c2ccccc2)C(C#N)C(c2ccc(F)cc2Cl)C1(C)C(=O)O
InChIInChI=1S/C21H18ClFN2O2/c1-12-21(2,20(26)27)18(15-9-8-14(23)10-17(15)22)16(11-24)19(25-12)13-6-4-3-5-7-13/h3-10,12,16,18H,1-2H3,(H,26,27)
InChIKeyHYKXZISMQXKAFZ-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.68
Rot. Bonds3

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

4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91124100) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91124100
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1N=C(c2ccccc2)C(C#N)C(c2ccc(F)cc2Cl)C1(C)C(=O)O
InChIInChI=1S/C21H18ClFN2O2/c1-12-21(2,20(26)27)18(15-9-8-14(23)10-17(15)22)16(11-24)19(25-12)13-6-4-3-5-7-13/h3-10,12,16,18H,1-2H3,(H,26,27)
InChIKeyHYKXZISMQXKAFZ-UHFFFAOYSA-N
XLogP4.68
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91124100) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CC1N=C(c2ccccc2)C(C#N)C(c2ccc(F)cc2Cl)C1(C)C(=O)O.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is HYKXZISMQXKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c1-12-21(2,20(26)27)18(15-9-8-14(23)10-17(15)22)16(11-24)19(25-12)13-6-4-3-5-7-13/h3-10,12,16,18H,1-2H3,(H,26,27).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 384.84 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91124100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).