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

C15H14F3NO3 — CID 2854419

IUPACmethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c1-8-13(14(21)22-2)11(7-12(20)19-8)9-3-5-10(6-4-9)15(16,17)18/h3-6,11H,7H2,1-2H3,(H,19,20)
InChIKeyYPFXSFAKYUFUNL-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.76
Rot. Bonds2

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

methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2854419) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2854419
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Namemethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c1-8-13(14(21)22-2)11(7-12(20)19-8)9-3-5-10(6-4-9)15(16,17)18/h3-6,11H,7H2,1-2H3,(H,19,20)
InChIKeyYPFXSFAKYUFUNL-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2854419) is methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is YPFXSFAKYUFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-8-13(14(21)22-2)11(7-12(20)19-8)9-3-5-10(6-4-9)15(16,17)18/h3-6,11H,7H2,1-2H3,(H,19,20).
What are the key properties of methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2854419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).