diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate

C17H20ClF3N2O5 — CID 22184598

IUPACdiethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20ClF3N2O5/c1-4-27-14(25)16(23-9(3)24,15(26)28-5-2)8-10-6-11(17(19,20)21)13(22)12(18)7-10/h6-7H,4-5,8,22H2,1-3H3,(H,23,24)
InChIKeyFOWFDJONIUNKRN-UHFFFAOYSA-N
MW424.80 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 22184598) has the molecular formula C17H20ClF3N2O5 and a molecular weight of 424.80 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID22184598
Molecular FormulaC17H20ClF3N2O5
Molecular Weight424.80 g/mol
Exact Mass424.10
IUPAC Namediethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H20ClF3N2O5/c1-4-27-14(25)16(23-9(3)24,15(26)28-5-2)8-10-6-11(17(19,20)21)13(22)12(18)7-10/h6-7H,4-5,8,22H2,1-3H3,(H,23,24)
InChIKeyFOWFDJONIUNKRN-UHFFFAOYSA-N
XLogP2.48
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate (CID 22184598) is diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is FOWFDJONIUNKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O5/c1-4-27-14(25)16(23-9(3)24,15(26)28-5-2)8-10-6-11(17(19,20)21)13(22)12(18)7-10/h6-7H,4-5,8,22H2,1-3H3,(H,23,24).
What are the key properties of diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 424.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 22184598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).