methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C21H18ClF2NO3 — CID 46049293

IUPACmethyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClF2NO3/c1-12-20(21(27)28-2)17(16-5-3-4-6-18(16)22)10-19(26)25(12)11-13-7-14(23)9-15(24)8-13/h3-9,17H,10-11H2,1-2H3
InChIKeyULIXLCJALRDDOH-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.58
Rot. Bonds4

About methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049293) has the molecular formula C21H18ClF2NO3 and a molecular weight of 405.83 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID46049293
Molecular FormulaC21H18ClF2NO3
Molecular Weight405.83 g/mol
Exact Mass405.09
IUPAC Namemethyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClF2NO3/c1-12-20(21(27)28-2)17(16-5-3-4-6-18(16)22)10-19(26)25(12)11-13-7-14(23)9-15(24)8-13/h3-9,17H,10-11H2,1-2H3
InChIKeyULIXLCJALRDDOH-UHFFFAOYSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 46049293) is methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)CC1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ULIXLCJALRDDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO3/c1-12-20(21(27)28-2)17(16-5-3-4-6-18(16)22)10-19(26)25(12)11-13-7-14(23)9-15(24)8-13/h3-9,17H,10-11H2,1-2H3.
What are the key properties of methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).