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

C24H24F3NO3 — CID 46049386

IUPACpropan-2-yl 1-benzyl-6-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)N1Cc1ccccc1
InChIInChI=1S/C24H24F3NO3/c1-15(2)31-23(30)22-16(3)28(14-17-7-5-4-6-8-17)21(29)13-20(22)18-9-11-19(12-10-18)24(25,26)27/h4-12,15,20H,13-14H2,1-3H3
InChIKeyWDAOQDJJCUMNCK-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.45
Rot. Bonds5

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

propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049386) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID46049386
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Namepropan-2-yl 1-benzyl-6-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)N1Cc1ccccc1
InChIInChI=1S/C24H24F3NO3/c1-15(2)31-23(30)22-16(3)28(14-17-7-5-4-6-8-17)21(29)13-20(22)18-9-11-19(12-10-18)24(25,26)27/h4-12,15,20H,13-14H2,1-3H3
InChIKeyWDAOQDJJCUMNCK-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 46049386) is propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-benzyl-6-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)N1Cc1ccccc1.
What is the InChIKey of propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WDAOQDJJCUMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-15(2)31-23(30)22-16(3)28(14-17-7-5-4-6-8-17)21(29)13-20(22)18-9-11-19(12-10-18)24(25,26)27/h4-12,15,20H,13-14H2,1-3H3.
What are the key properties of propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).