tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C25H24F5NO3 — CID 42854626

IUPACtert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H24F5NO3/c1-14-22(23(33)34-24(2,3)4)19(15-5-8-17(9-6-15)25(28,29)30)12-21(32)31(14)13-16-7-10-18(26)11-20(16)27/h5-11,19H,12-13H2,1-4H3
InChIKeyNJZHXVGMPPDWGC-UHFFFAOYSA-N
MW481.46 g/mol
LogP6.12
Rot. Bonds4

About tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854626) has the molecular formula C25H24F5NO3 and a molecular weight of 481.46 g/mol. Its IUPAC name is tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42854626
Molecular FormulaC25H24F5NO3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H24F5NO3/c1-14-22(23(33)34-24(2,3)4)19(15-5-8-17(9-6-15)25(28,29)30)12-21(32)31(14)13-16-7-10-18(26)11-20(16)27/h5-11,19H,12-13H2,1-4H3
InChIKeyNJZHXVGMPPDWGC-UHFFFAOYSA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854881
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049390
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049355
2-methylpropyl (4R)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291425
propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049386
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662646
2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332198
benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854547
propan-2-yl 4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42854626) is tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is NJZHXVGMPPDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5NO3/c1-14-22(23(33)34-24(2,3)4)19(15-5-8-17(9-6-15)25(28,29)30)12-21(32)31(14)13-16-7-10-18(26)11-20(16)27/h5-11,19H,12-13H2,1-4H3.
What are the key properties of tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).