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

C20H24ClFN2O2 — CID 91427835

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2Cl)C1(CCC)C(=O)O
InChIInChI=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/h7-8,10,15,17-18H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyQBORPTXMLXBWJH-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.22
Rot. Bonds6

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

4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91427835) 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-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91427835
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCCC1N=C(C)C(C#N)C(c2ccc(F)cc2Cl)C1(CCC)C(=O)O
InChIInChI=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/h7-8,10,15,17-18H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyQBORPTXMLXBWJH-UHFFFAOYSA-N
XLogP5.22
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91319251
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91564708
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797380
5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90734918
4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91124100
4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90967173
5-cyano-4-(2,4-dichlorophenyl)-2,6-dimethyl-3-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91202404
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021679
4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022487
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740
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
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022832

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91427835) is 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CCCC1N=C(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-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is QBORPTXMLXBWJH-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/h7-8,10,15,17-18H,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-4,5-dihydro-2H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 5.22, 6 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-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91427835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).