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

C24H24F3NO3 — CID 42854903

IUPAC2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)CC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C24H24F3NO3/c1-14(2)13-31-24(30)23-15(3)28(12-19-20(26)5-4-6-21(19)27)22(29)11-18(23)16-7-9-17(25)10-8-16/h4-10,14,18H,11-13H2,1-3H3
InChIKeyQQWLCDMZFRSESB-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.09
Rot. Bonds6

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

2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854903) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854903
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)CC(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C24H24F3NO3/c1-14(2)13-31-24(30)23-15(3)28(12-19-20(26)5-4-6-21(19)27)22(29)11-18(23)16-7-9-17(25)10-8-16/h4-10,14,18H,11-13H2,1-3H3
InChIKeyQQWLCDMZFRSESB-UHFFFAOYSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854723
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854881
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332198
2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291411
ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854057
2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854877
2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93331888
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854903) is 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)CC(=O)N1Cc1c(F)cccc1F.
What is the InChIKey of 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QQWLCDMZFRSESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-14(2)13-31-24(30)23-15(3)28(12-19-20(26)5-4-6-21(19)27)22(29)11-18(23)16-7-9-17(25)10-8-16/h4-10,14,18H,11-13H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).