tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

C25H24ClF3N2O4 — CID 118981596

IUPACtert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCOc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H24ClF3N2O4/c1-24(2,3)35-23(33)20(12-16-7-5-6-10-30-16)31-14-21(34-4)18(13-22(31)32)17-11-15(26)8-9-19(17)25(27,28)29/h5-11,13-14,20H,12H2,1-4H3
InChIKeyCMEVVFZPXRQZON-UHFFFAOYSA-N
MW508.92 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (PubChem CID 118981596) has the molecular formula C25H24ClF3N2O4 and a molecular weight of 508.92 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
PubChem CID118981596
Molecular FormulaC25H24ClF3N2O4
Molecular Weight508.92 g/mol
Exact Mass508.14
IUPAC Nametert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
SMILESCOc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H24ClF3N2O4/c1-24(2,3)35-23(33)20(12-16-7-5-6-10-30-16)31-14-21(34-4)18(13-22(31)32)17-11-15(26)8-9-19(17)25(27,28)29/h5-11,13-14,20H,12H2,1-4H3
InChIKeyCMEVVFZPXRQZON-UHFFFAOYSA-N
XLogP5.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate (CID 118981596) is tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is COc1cn(C(Cc2ccccn2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
The InChIKey is CMEVVFZPXRQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4/c1-24(2,3)35-23(33)20(12-16-7-5-6-10-30-16)31-14-21(34-4)18(13-22(31)32)17-11-15(26)8-9-19(17)25(27,28)29/h5-11,13-14,20H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate?
tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate has a molecular weight of 508.92 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 118981596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).