methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate

C20H26F3N4O2P — CID 155718407

IUPACmethyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
SMILESCO/C(CNC(=O)C(/C=N/CC(F)(F)P)=C(\C)N)=N\C(=C(C)C)c1cccc(F)c1
InChIInChI=1S/C20H26F3N4O2P/c1-12(2)18(14-6-5-7-15(21)8-14)27-17(29-4)10-26-19(28)16(13(3)24)9-25-11-20(22,23)30/h5-9H,10-11,24,30H2,1-4H3,(H,26,28)/b16-13+,25-9+,27-17-
InChIKeyJTHJNVHIIQQSLZ-AFMQIASQSA-N
MW442.42 g/mol
LogP3.51
Rot. Bonds8

About methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate

methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate (PubChem CID 155718407) has the molecular formula C20H26F3N4O2P and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
PubChem CID155718407
Molecular FormulaC20H26F3N4O2P
Molecular Weight442.42 g/mol
Exact Mass442.17
IUPAC Namemethyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate
SMILESCO/C(CNC(=O)C(/C=N/CC(F)(F)P)=C(\C)N)=N\C(=C(C)C)c1cccc(F)c1
InChIInChI=1S/C20H26F3N4O2P/c1-12(2)18(14-6-5-7-15(21)8-14)27-17(29-4)10-26-19(28)16(13(3)24)9-25-11-20(22,23)30/h5-9H,10-11,24,30H2,1-4H3,(H,26,28)/b16-13+,25-9+,27-17-
InChIKeyJTHJNVHIIQQSLZ-AFMQIASQSA-N
XLogP3.51
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate?
The IUPAC name of methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate (CID 155718407) is methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate.
What is the SMILES notation for methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate?
The canonical SMILES for methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate is CO/C(CNC(=O)C(/C=N/CC(F)(F)P)=C(\C)N)=N\C(=C(C)C)c1cccc(F)c1.
What is the InChIKey of methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate?
The InChIKey is JTHJNVHIIQQSLZ-AFMQIASQSA-N. The full InChI is InChI=1S/C20H26F3N4O2P/c1-12(2)18(14-6-5-7-15(21)8-14)27-17(29-4)10-26-19(28)16(13(3)24)9-25-11-20(22,23)30/h5-9H,10-11,24,30H2,1-4H3,(H,26,28)/b16-13+,25-9+,27-17-.
What are the key properties of methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate?
methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate has a molecular weight of 442.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-amino-2-[(2,2-difluoro-2-phosphanylethyl)iminomethyl]but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]ethanimidate is sourced from PubChem (CID 155718407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).