tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

C18H18F3NO3 — CID 67246481

IUPACtert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H18F3NO3/c1-10-12(16(24)25-17(2,3)4)14(18(19,20)21)13(15(23)22-10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,22,23)
InChIKeyRSZUIMGJMRIIPV-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 67246481) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID67246481
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nametert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCc1[nH]c(=O)c(-c2ccccc2)c(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H18F3NO3/c1-10-12(16(24)25-17(2,3)4)14(18(19,20)21)13(15(23)22-10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,22,23)
InChIKeyRSZUIMGJMRIIPV-UHFFFAOYSA-N
XLogP4.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 67246481) is tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is Cc1[nH]c(=O)c(-c2ccccc2)c(C(F)(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is RSZUIMGJMRIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-10-12(16(24)25-17(2,3)4)14(18(19,20)21)13(15(23)22-10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,22,23).
What are the key properties of tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-oxo-5-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67246481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).