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

C25H24F5NO3 — CID 42854881

IUPAC2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)23-15(3)31(12-17-6-9-19(26)10-21(17)27)22(32)11-20(23)16-4-7-18(8-5-16)25(28,29)30/h4-10,14,20H,11-13H2,1-3H3
InChIKeyCCPSIFKAUGAUET-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.97
Rot. Bonds6

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

2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854881) has the molecular formula C25H24F5NO3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42854881
Molecular FormulaC25H24F5NO3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)23-15(3)31(12-17-6-9-19(26)10-21(17)27)22(32)11-20(23)16-4-7-18(8-5-16)25(28,29)30/h4-10,14,20H,11-13H2,1-3H3
InChIKeyCCPSIFKAUGAUET-UHFFFAOYSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854626
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
2-methylpropyl (4R)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291425
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332198
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049456
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695
propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049390
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117
benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049355

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 42854881) is 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CCPSIFKAUGAUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)23-15(3)31(12-17-6-9-19(26)10-21(17)27)22(32)11-20(23)16-4-7-18(8-5-16)25(28,29)30/h4-10,14,20H,11-13H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 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 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).