ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C20H17F6NO4 — CID 4640581

IUPACethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H17F6NO4/c1-2-30-17(29)18(20(24,25)26,31-12-13-7-4-3-5-8-13)27-16(28)14-9-6-10-15(11-14)19(21,22)23/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyYMBCXKLKSBNUQG-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.47
Rot. Bonds7

About ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 4640581) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID4640581
Molecular FormulaC20H17F6NO4
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Nameethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H17F6NO4/c1-2-30-17(29)18(20(24,25)26,31-12-13-7-4-3-5-8-13)27-16(28)14-9-6-10-15(11-14)19(21,22)23/h3-11H,2,12H2,1H3,(H,27,28)
InChIKeyYMBCXKLKSBNUQG-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.47
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 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 4640581) is ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is YMBCXKLKSBNUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO4/c1-2-30-17(29)18(20(24,25)26,31-12-13-7-4-3-5-8-13)27-16(28)14-9-6-10-15(11-14)19(21,22)23/h3-11H,2,12H2,1H3,(H,27,28).
What are the key properties of ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 449.35 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-phenylmethoxy-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 4640581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).