methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate

C20H21F4N3O3 — CID 155280841

IUPACmethyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate
SMILESC=C(/N=C(\OC)C(CC=O)NC(=O)/C(C)=C/C(=N/C)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F4N3O3/c1-12(10-17(25-3)20(22,23)24)18(29)27-16(8-9-28)19(30-4)26-13(2)14-6-5-7-15(21)11-14/h5-7,9-11,16H,2,8H2,1,3-4H3,(H,27,29)/b12-10+,25-17-,26-19-
InChIKeyDZFMBPLIDGDYBE-JWLCNLHYSA-N
MW427.40 g/mol
LogP3.49
Rot. Bonds8

About methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate

methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate (PubChem CID 155280841) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate
PubChem CID155280841
Molecular FormulaC20H21F4N3O3
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC Namemethyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate
SMILESC=C(/N=C(\OC)C(CC=O)NC(=O)/C(C)=C/C(=N/C)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F4N3O3/c1-12(10-17(25-3)20(22,23)24)18(29)27-16(8-9-28)19(30-4)26-13(2)14-6-5-7-15(21)11-14/h5-7,9-11,16H,2,8H2,1,3-4H3,(H,27,29)/b12-10+,25-17-,26-19-
InChIKeyDZFMBPLIDGDYBE-JWLCNLHYSA-N
XLogP3.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate (CID 155280841) is methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate is C=C(/N=C(\OC)C(CC=O)NC(=O)/C(C)=C/C(=N/C)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate?
The InChIKey is DZFMBPLIDGDYBE-JWLCNLHYSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c1-12(10-17(25-3)20(22,23)24)18(29)27-16(8-9-28)19(30-4)26-13(2)14-6-5-7-15(21)11-14/h5-7,9-11,16H,2,8H2,1,3-4H3,(H,27,29)/b12-10+,25-17-,26-19-.
What are the key properties of methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate?
methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate has a molecular weight of 427.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluorophenyl)ethenyl]-4-oxo-2-[[(E)-5,5,5-trifluoro-2-methyl-4-methyliminopent-2-enoyl]amino]butanimidate is sourced from PubChem (CID 155280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).