ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

C19H17F4NO4 — CID 2728967

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO4/c1-2-27-17(26)18(19(21,22)23,24-16(25)14-6-4-3-5-7-14)28-12-13-8-10-15(20)11-9-13/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyHPIVOIQGTGSIEG-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.59
Rot. Bonds7

About ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (PubChem CID 2728967) has the molecular formula C19H17F4NO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
PubChem CID2728967
Molecular FormulaC19H17F4NO4
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4NO4/c1-2-27-17(26)18(19(21,22)23,24-16(25)14-6-4-3-5-7-14)28-12-13-8-10-15(20)11-9-13/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyHPIVOIQGTGSIEG-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (CID 2728967) is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The InChIKey is HPIVOIQGTGSIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO4/c1-2-27-17(26)18(19(21,22)23,24-16(25)14-6-4-3-5-7-14)28-12-13-8-10-15(20)11-9-13/h3-11H,2,12H2,1H3,(H,24,25).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate has a molecular weight of 399.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is sourced from PubChem (CID 2728967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).