propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C25H26F3NO3 — CID 46049390

IUPACpropan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccccc1C
InChIInChI=1S/C25H26F3NO3/c1-15(2)32-24(31)23-17(4)29(14-19-8-6-5-7-16(19)3)22(30)13-21(23)18-9-11-20(12-10-18)25(26,27)28/h5-12,15,21H,13-14H2,1-4H3
InChIKeyPJGZOAJMXQVNSP-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.76
Rot. Bonds5

About propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049390) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID46049390
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namepropan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccccc1C
InChIInChI=1S/C25H26F3NO3/c1-15(2)32-24(31)23-17(4)29(14-19-8-6-5-7-16(19)3)22(30)13-21(23)18-9-11-20(12-10-18)25(26,27)28/h5-12,15,21H,13-14H2,1-4H3
InChIKeyPJGZOAJMXQVNSP-UHFFFAOYSA-N
XLogP5.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 46049390) is propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccccc1C.
What is the InChIKey of propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PJGZOAJMXQVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-15(2)32-24(31)23-17(4)29(14-19-8-6-5-7-16(19)3)22(30)13-21(23)18-9-11-20(12-10-18)25(26,27)28/h5-12,15,21H,13-14H2,1-4H3.
What are the key properties of propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).