methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C20H20ClFN2O2 — CID 11501673

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)19(20(25)26-2)17(24-11)8-5-12-3-4-12/h6-7,9,12,18,24H,3-5,8H2,1-2H3
InChIKeyJYWRCLHZCFYMKG-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.58
Rot. Bonds5

About methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11501673) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11501673
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)19(20(25)26-2)17(24-11)8-5-12-3-4-12/h6-7,9,12,18,24H,3-5,8H2,1-2H3
InChIKeyJYWRCLHZCFYMKG-UHFFFAOYSA-N
XLogP4.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021679
prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322806
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 11605418

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 11501673) is methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JYWRCLHZCFYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)19(20(25)26-2)17(24-11)8-5-12-3-4-12/h6-7,9,12,18,24H,3-5,8H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 374.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11501673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).