methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate

C22H30F3N4O2P — CID 155718480

IUPACmethyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate
SMILESCCCC(NC(=O)C(/C=C(\N)C(F)(F)P)=N\C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC
InChIInChI=1S/C22H30F3N4O2P/c1-6-8-16(28-20(30)17(27-4)12-18(26)22(24,25)32)21(31-5)29-19(13(2)3)14-9-7-10-15(23)11-14/h7,9-12,16H,6,8,26,32H2,1-5H3,(H,28,30)/b18-12-,27-17-,29-21-
InChIKeyGUFICOUFZPNTNR-RXHPYZCUSA-N
MW470.48 g/mol
LogP4.29
Rot. Bonds9

About methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate

methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate (PubChem CID 155718480) has the molecular formula C22H30F3N4O2P and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate
PubChem CID155718480
Molecular FormulaC22H30F3N4O2P
Molecular Weight470.48 g/mol
Exact Mass470.21
IUPAC Namemethyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate
SMILESCCCC(NC(=O)C(/C=C(\N)C(F)(F)P)=N\C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC
InChIInChI=1S/C22H30F3N4O2P/c1-6-8-16(28-20(30)17(27-4)12-18(26)22(24,25)32)21(31-5)29-19(13(2)3)14-9-7-10-15(23)11-14/h7,9-12,16H,6,8,26,32H2,1-5H3,(H,28,30)/b18-12-,27-17-,29-21-
InChIKeyGUFICOUFZPNTNR-RXHPYZCUSA-N
XLogP4.29
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.29
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': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate?
The IUPAC name of methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate (CID 155718480) is methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate.
What is the SMILES notation for methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate?
The canonical SMILES for methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate is CCCC(NC(=O)C(/C=C(\N)C(F)(F)P)=N\C)/C(=N/C(=C(C)C)c1cccc(F)c1)OC.
What is the InChIKey of methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate?
The InChIKey is GUFICOUFZPNTNR-RXHPYZCUSA-N. The full InChI is InChI=1S/C22H30F3N4O2P/c1-6-8-16(28-20(30)17(27-4)12-18(26)22(24,25)32)21(31-5)29-19(13(2)3)14-9-7-10-15(23)11-14/h7,9-12,16H,6,8,26,32H2,1-5H3,(H,28,30)/b18-12-,27-17-,29-21-.
What are the key properties of methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate?
methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate has a molecular weight of 470.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-4-amino-5,5-difluoro-2-methylimino-5-phosphanylpent-3-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]pentanimidate is sourced from PubChem (CID 155718480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).