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

C22H20F3NO3 — CID 7414226

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

(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 7414226) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
• PubChem CID: 7414226
• Molecular Formula: C22H20F3NO3
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.14
• IUPAC Name: (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1
• InChI: InChI=1S/C22H20F3NO3/c1-13-7-9-15(10-8-13)12-29-21(28)20-14(2)26-19(27)11-17(20)16-5-3-4-6-18(16)22(23,24)25/h3-10,17H,11-12H2,1-2H3,(H,26,27)/t17-/m0/s1
• InChIKey: TUUISDSKUJWLRB-KRWDZBQOSA-N
• XLogP: 4.63
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?

The IUPAC name of (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 7414226) is (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

What is the SMILES notation for (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?

The canonical SMILES for (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1.

What is the InChIKey of (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?

The InChIKey is TUUISDSKUJWLRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-13-7-9-15(10-8-13)12-29-21(28)20-14(2)26-19(27)11-17(20)16-5-3-4-6-18(16)22(23,24)25/h3-10,17H,11-12H2,1-2H3,(H,26,27)/t17-/m0/s1.

What are the key properties of (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?

(4-methylphenyl)methyl (4S)-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 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 7414226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).