tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate

C15H20F3N3O4 — CID 68975845

IUPACtert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc(OCC(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C15H20F3N3O4/c1-5-21(13(23)25-14(2,3)4)12-9(11(19)22)6-7-10(20-12)24-8-15(16,17)18/h6-7H,5,8H2,1-4H3,(H2,19,22)
InChIKeyWVCQGKRZMSTRRL-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate

tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate (PubChem CID 68975845) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate
PubChem CID68975845
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Nametert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc(OCC(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C15H20F3N3O4/c1-5-21(13(23)25-14(2,3)4)12-9(11(19)22)6-7-10(20-12)24-8-15(16,17)18/h6-7H,5,8H2,1-4H3,(H2,19,22)
InChIKeyWVCQGKRZMSTRRL-UHFFFAOYSA-N
XLogP2.88
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate (CID 68975845) is tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc(OCC(F)(F)F)ccc1C(N)=O.
What is the InChIKey of tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate?
The InChIKey is WVCQGKRZMSTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-5-21(13(23)25-14(2,3)4)12-9(11(19)22)6-7-10(20-12)24-8-15(16,17)18/h6-7H,5,8H2,1-4H3,(H2,19,22).
What are the key properties of tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate?
tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate has a molecular weight of 363.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-carbamoyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N-ethylcarbamate is sourced from PubChem (CID 68975845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).