[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

C11H8Cl2F3N3O4 — CID 27291211

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H8Cl2F3N3O4/c12-5-1-2-6(13)18-8(5)9(21)23-3-7(20)19-10(22)17-4-11(14,15)16/h1-2H,3-4H2,(H2,17,19,20,22)
InChIKeyCQURYEZLZXWCAC-UHFFFAOYSA-N
MW374.10 g/mol
LogP1.93
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 27291211) has the molecular formula C11H8Cl2F3N3O4 and a molecular weight of 374.10 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID27291211
Molecular FormulaC11H8Cl2F3N3O4
Molecular Weight374.10 g/mol
Exact Mass372.98
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H8Cl2F3N3O4/c12-5-1-2-6(13)18-8(5)9(21)23-3-7(20)19-10(22)17-4-11(14,15)16/h1-2H,3-4H2,(H2,17,19,20,22)
InChIKeyCQURYEZLZXWCAC-UHFFFAOYSA-N
XLogP1.93
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 27291211) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is CQURYEZLZXWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3O4/c12-5-1-2-6(13)18-8(5)9(21)23-3-7(20)19-10(22)17-4-11(14,15)16/h1-2H,3-4H2,(H2,17,19,20,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 374.10 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 27291211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).