ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

C18H17F3N2O5 — CID 2817931

IUPACethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C(C)=O)c1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-3-27-16(26)17(18(19,20)21,23-15(25)14-8-5-9-28-14)22-13-7-4-6-12(10-13)11(2)24/h4-10,22H,3H2,1-2H3,(H,23,25)
InChIKeyFKDNZDIAZLCZFE-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.15
Rot. Bonds7

About ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (PubChem CID 2817931) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
PubChem CID2817931
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C(C)=O)c1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-3-27-16(26)17(18(19,20)21,23-15(25)14-8-5-9-28-14)22-13-7-4-6-12(10-13)11(2)24/h4-10,22H,3H2,1-2H3,(H,23,25)
InChIKeyFKDNZDIAZLCZFE-UHFFFAOYSA-N
XLogP3.15
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (CID 2817931) is ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1ccco1)(Nc1cccc(C(C)=O)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The InChIKey is FKDNZDIAZLCZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-3-27-16(26)17(18(19,20)21,23-15(25)14-8-5-9-28-14)22-13-7-4-6-12(10-13)11(2)24/h4-10,22H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate has a molecular weight of 398.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 2817931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).