ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate

C35H31F8NO4 — CID 58897892

IUPACethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate
SMILESC=C/C(=C\C(=C\F)OC(C)(C)C(=O)OCC)[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H31F8NO4/c1-5-24(19-29(21-36)48-32(3,4)31(46)47-6-2)33(20-22-11-8-7-9-12-22,26-16-27(35(41,42)43)18-28(37)17-26)44-30(45)23-13-10-14-25(15-23)34(38,39)40/h5,7-19,21H,1,6,20H2,2-4H3,(H,44,45)/b24-19+,29-21-/t33-/m1/s1
InChIKeyFMXWRNYCFPTHPC-ARHVQVMQSA-N
MW681.62 g/mol
LogP9.01
Rot. Bonds12

About ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate

ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate (PubChem CID 58897892) has the molecular formula C35H31F8NO4 and a molecular weight of 681.62 g/mol. Its IUPAC name is ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate
PubChem CID58897892
Molecular FormulaC35H31F8NO4
Molecular Weight681.62 g/mol
Exact Mass681.21
IUPAC Nameethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate
SMILESC=C/C(=C\C(=C\F)OC(C)(C)C(=O)OCC)[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H31F8NO4/c1-5-24(19-29(21-36)48-32(3,4)31(46)47-6-2)33(20-22-11-8-7-9-12-22,26-16-27(35(41,42)43)18-28(37)17-26)44-30(45)23-13-10-14-25(15-23)34(38,39)40/h5,7-19,21H,1,6,20H2,2-4H3,(H,44,45)/b24-19+,29-21-/t33-/m1/s1
InChIKeyFMXWRNYCFPTHPC-ARHVQVMQSA-N
XLogP9.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate (CID 58897892) is ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate is C=C/C(=C\C(=C\F)OC(C)(C)C(=O)OCC)[C@@](Cc1ccccc1)(NC(=O)c1cccc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate?
The InChIKey is FMXWRNYCFPTHPC-ARHVQVMQSA-N. The full InChI is InChI=1S/C35H31F8NO4/c1-5-24(19-29(21-36)48-32(3,4)31(46)47-6-2)33(20-22-11-8-7-9-12-22,26-16-27(35(41,42)43)18-28(37)17-26)44-30(45)23-13-10-14-25(15-23)34(38,39)40/h5,7-19,21H,1,6,20H2,2-4H3,(H,44,45)/b24-19+,29-21-/t33-/m1/s1.
What are the key properties of ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate?
ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate has a molecular weight of 681.62 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1Z,3E)-1-fluoro-4-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]hexa-1,3,5-trien-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 58897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).