(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

C16H13F3N2O3 — CID 51146096

IUPAC(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)o1
InChIInChI=1S/C16H13F3N2O3/c1-9-2-3-10(24-9)4-7-13(22)20-8-14(23)21-12-6-5-11(17)15(18)16(12)19/h2-7H,8H2,1H3,(H,20,22)(H,21,23)/b7-4+
InChIKeyVSAIEQVKLQFVMP-QPJJXVBHSA-N
MW338.29 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (PubChem CID 51146096) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
PubChem CID51146096
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)o1
InChIInChI=1S/C16H13F3N2O3/c1-9-2-3-10(24-9)4-7-13(22)20-8-14(23)21-12-6-5-11(17)15(18)16(12)19/h2-7H,8H2,1H3,(H,20,22)(H,21,23)/b7-4+
InChIKeyVSAIEQVKLQFVMP-QPJJXVBHSA-N
XLogP2.77
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
N-(4-bromo-2-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 887928
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
N-(3-chloro-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 896719
(E)-N-(2-bromo-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47249112
(E)-3-(5-methylfuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 897086
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (CID 51146096) is (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The InChIKey is VSAIEQVKLQFVMP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-9-2-3-10(24-9)4-7-13(22)20-8-14(23)21-12-6-5-11(17)15(18)16(12)19/h2-7H,8H2,1H3,(H,20,22)(H,21,23)/b7-4+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide has a molecular weight of 338.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 51146096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).