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

C18H18F3NO3 — CID 58307483

IUPACtert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-11-15(16(24)25-17(2,3)4)13(18(19,20)21)10-14(23)22(11)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKeyQECXPQUWMNUCMT-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.12
Rot. Bonds2

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

tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 58307483) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID58307483
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nametert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-11-15(16(24)25-17(2,3)4)13(18(19,20)21)10-14(23)22(11)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKeyQECXPQUWMNUCMT-UHFFFAOYSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate (CID 58307483) is tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)c(C(F)(F)F)cc(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is QECXPQUWMNUCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-11-15(16(24)25-17(2,3)4)13(18(19,20)21)10-14(23)22(11)12-8-6-5-7-9-12/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate?
tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-oxo-1-phenyl-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 58307483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).