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

C19H22ClFN2O3 — CID 68799250

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C)(C(=O)O)C(COC)N1
InChIInChI=1S/C19H22ClFN2O3/c1-4-5-15-13(9-22)17(12-7-6-11(21)8-14(12)20)19(2,18(24)25)16(23-15)10-26-3/h6-8,16-17,23H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyKGWKWBWFCHMHPL-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.85
Rot. Bonds6

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

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68799250) has the molecular formula C19H22ClFN2O3 and a molecular weight of 380.85 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68799250
Molecular FormulaC19H22ClFN2O3
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C)(C(=O)O)C(COC)N1
InChIInChI=1S/C19H22ClFN2O3/c1-4-5-15-13(9-22)17(12-7-6-11(21)8-14(12)20)19(2,18(24)25)16(23-15)10-26-3/h6-8,16-17,23H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyKGWKWBWFCHMHPL-UHFFFAOYSA-N
XLogP3.85
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68799250) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C)(C(=O)O)C(COC)N1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is KGWKWBWFCHMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3/c1-4-5-15-13(9-22)17(12-7-6-11(21)8-14(12)20)19(2,18(24)25)16(23-15)10-26-3/h6-8,16-17,23H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 380.85 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3-methyl-6-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68799250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).