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

C22H20F3NO3 — CID 2884214

IUPAC2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C22H20F3NO3/c1-14-20(21(28)29-12-11-15-7-3-2-4-8-15)17(13-19(27)26-14)16-9-5-6-10-18(16)22(23,24)25/h2-10,17H,11-13H2,1H3,(H,26,27)
InChIKeyZQKDTNBYEDYQOP-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.37
Rot. Bonds5

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

2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2884214) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2884214
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C22H20F3NO3/c1-14-20(21(28)29-12-11-15-7-3-2-4-8-15)17(13-19(27)26-14)16-9-5-6-10-18(16)22(23,24)25/h2-10,17H,11-13H2,1H3,(H,26,27)
InChIKeyZQKDTNBYEDYQOP-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2884214) is 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is ZQKDTNBYEDYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-14-20(21(28)29-12-11-15-7-3-2-4-8-15)17(13-19(27)26-14)16-9-5-6-10-18(16)22(23,24)25/h2-10,17H,11-13H2,1H3,(H,26,27).
What are the key properties of 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2884214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).