benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

C21H18F3NO3 — CID 2891811

IUPACbenzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C21H18F3NO3/c1-13-19(20(27)28-12-14-7-3-2-4-8-14)16(11-18(26)25-13)15-9-5-6-10-17(15)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,26)
InChIKeyZUWCAIRUXGTXCU-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.33
Rot. Bonds4

About benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2891811) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2891811
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namebenzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C21H18F3NO3/c1-13-19(20(27)28-12-14-7-3-2-4-8-14)16(11-18(26)25-13)15-9-5-6-10-17(15)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,26)
InChIKeyZUWCAIRUXGTXCU-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2891811) is benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is ZUWCAIRUXGTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-13-19(20(27)28-12-14-7-3-2-4-8-14)16(11-18(26)25-13)15-9-5-6-10-17(15)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,26).
What are the key properties of benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2891811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).