diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

C15H16ClF3N2O5 — CID 170724350

IUPACdiethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H16ClF3N2O5/c1-4-25-12(23)14(21-8(3)22,13(24)26-5-2)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,4-5H2,1-3H3,(H,21,22)
InChIKeyUWHAJUDEMCXXQV-UHFFFAOYSA-N
MW396.75 g/mol
LogP2.21
Rot. Bonds6

About diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (PubChem CID 170724350) has the molecular formula C15H16ClF3N2O5 and a molecular weight of 396.75 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
PubChem CID170724350
Molecular FormulaC15H16ClF3N2O5
Molecular Weight396.75 g/mol
Exact Mass396.07
IUPAC Namediethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H16ClF3N2O5/c1-4-25-12(23)14(21-8(3)22,13(24)26-5-2)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,4-5H2,1-3H3,(H,21,22)
InChIKeyUWHAJUDEMCXXQV-UHFFFAOYSA-N
XLogP2.21
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (CID 170724350) is diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The InChIKey is UWHAJUDEMCXXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O5/c1-4-25-12(23)14(21-8(3)22,13(24)26-5-2)11-10(16)6-9(7-20-11)15(17,18)19/h6-7H,4-5H2,1-3H3,(H,21,22).
What are the key properties of diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate has a molecular weight of 396.75 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is sourced from PubChem (CID 170724350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).