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

C22H20F3NO3 — CID 15989834

IUPAC(4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=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)
InChIKeyTUUISDSKUJWLRB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.63
Rot. Bonds4

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

(4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 15989834) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID15989834
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=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)
InChIKeyTUUISDSKUJWLRB-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 15989834) is (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is TUUISDSKUJWLRB-UHFFFAOYSA-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).
What are the key properties of (4-methylphenyl)methyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
(4-methylphenyl)methyl 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 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 15989834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).