methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate

C26H33F3N2O2 — CID 156843961

IUPACmethyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC
InChIInChI=1S/C26H33F3N2O2/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32)/b12-6-,21-17+,22-13-,25-19?,31-24-
InChIKeyASFUTFHXLUNPFF-LRHSRCBESA-N
MW462.56 g/mol
LogP6.48
Rot. Bonds10

About methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate

methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate (PubChem CID 156843961) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate.

Molecular Properties

Compound Namemethyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
PubChem CID156843961
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Namemethyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC
InChIInChI=1S/C26H33F3N2O2/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32)/b12-6-,21-17+,22-13-,25-19?,31-24-
InChIKeyASFUTFHXLUNPFF-LRHSRCBESA-N
XLogP6.48
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The IUPAC name of methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate (CID 156843961) is methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate.
What is the SMILES notation for methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The canonical SMILES for methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/N=C(/CNC(=O)Cc1ccccc1)OC)=C(C)CC.
What is the InChIKey of methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
The InChIKey is ASFUTFHXLUNPFF-LRHSRCBESA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-6-12-21(17-22(13-7-2)26(27,28)29)25(19(4)8-3)31-24(33-5)18-30-23(32)16-20-14-10-9-11-15-20/h6,9-15,17H,7-8,16,18H2,1-5H3,(H,30,32)/b12-6-,21-17+,22-13-,25-19?,31-24-.
What are the key properties of methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate?
methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate has a molecular weight of 462.56 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]-2-[(2-phenylacetyl)amino]ethanimidate is sourced from PubChem (CID 156843961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).