methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate

C31H31F3N2O6S — CID 67703872

IUPACmethyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(C#Cc2cccc(NS(=O)(=O)C(F)(F)F)c2)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C31H31F3N2O6S/c1-40-27-16-12-23(13-17-27)8-5-3-4-6-21-42-29-19-15-25(35-28(29)18-20-30(37)41-2)14-11-24-9-7-10-26(22-24)36-43(38,39)31(32,33)34/h5,7-10,12-13,15-17,19,22,36H,3-4,6,18,20-21H2,1-2H3/b8-5+
InChIKeyIEEHMZNLHGPAML-VMPITWQZSA-N
MW616.66 g/mol
LogP6.12
Rot. Bonds13

About methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate

methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate (PubChem CID 67703872) has the molecular formula C31H31F3N2O6S and a molecular weight of 616.66 g/mol. Its IUPAC name is methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate
PubChem CID67703872
Molecular FormulaC31H31F3N2O6S
Molecular Weight616.66 g/mol
Exact Mass616.19
IUPAC Namemethyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate
SMILESCOC(=O)CCc1nc(C#Cc2cccc(NS(=O)(=O)C(F)(F)F)c2)ccc1OCCCC/C=C/c1ccc(OC)cc1
InChIInChI=1S/C31H31F3N2O6S/c1-40-27-16-12-23(13-17-27)8-5-3-4-6-21-42-29-19-15-25(35-28(29)18-20-30(37)41-2)14-11-24-9-7-10-26(22-24)36-43(38,39)31(32,33)34/h5,7-10,12-13,15-17,19,22,36H,3-4,6,18,20-21H2,1-2H3/b8-5+
InChIKeyIEEHMZNLHGPAML-VMPITWQZSA-N
XLogP6.12
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate (CID 67703872) is methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate is COC(=O)CCc1nc(C#Cc2cccc(NS(=O)(=O)C(F)(F)F)c2)ccc1OCCCC/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate?
The InChIKey is IEEHMZNLHGPAML-VMPITWQZSA-N. The full InChI is InChI=1S/C31H31F3N2O6S/c1-40-27-16-12-23(13-17-27)8-5-3-4-6-21-42-29-19-15-25(35-28(29)18-20-30(37)41-2)14-11-24-9-7-10-26(22-24)36-43(38,39)31(32,33)34/h5,7-10,12-13,15-17,19,22,36H,3-4,6,18,20-21H2,1-2H3/b8-5+.
What are the key properties of methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate?
methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate has a molecular weight of 616.66 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 67703872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).