ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate

C28H24F3N3O5S — CID 139753891

IUPACethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)nc1Oc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N3O5S/c1-2-38-24(35)18-17-23-27(39-22-15-13-21(14-16-22)34-40(36,37)28(29,30)31)33-26(20-11-7-4-8-12-20)25(32-23)19-9-5-3-6-10-19/h3-16,34H,2,17-18H2,1H3
InChIKeyYTFLPJKSNXEOEU-UHFFFAOYSA-N
MW571.58 g/mol
LogP6.36
Rot. Bonds10

About ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate

ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate (PubChem CID 139753891) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate
PubChem CID139753891
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Nameethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)nc1Oc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N3O5S/c1-2-38-24(35)18-17-23-27(39-22-15-13-21(14-16-22)34-40(36,37)28(29,30)31)33-26(20-11-7-4-8-12-20)25(32-23)19-9-5-3-6-10-19/h3-16,34H,2,17-18H2,1H3
InChIKeyYTFLPJKSNXEOEU-UHFFFAOYSA-N
XLogP6.36
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]pyridin-2-yl]propanoic acid
CID 19957469
Methyl 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoate
CID 53911645
3-[3-[6-(4-Methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
CID 54214654
3-{3-[6-(4-methoxyphenyl)-(5E)-5-hexenyloxy]-6-[2-(3-trifluoromethanesulfonamidophenyl)-ethinyl]-2-pyridyl}-propionic acid methyl ester
CID 67703872
N-[4-(3-chloro-5,6-diphenylpyrazin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 139753854
N-[4-(5,6-diphenylpyrazin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 139753872
[4-[[2,6-Bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate
CID 177318497
Methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate
CID 177318623
3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]pyridin-2-yl]propanoic acid
CID 150616439
Ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate
CID 175050045

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate (CID 139753891) is ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate is CCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)nc1Oc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate?
The InChIKey is YTFLPJKSNXEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-2-38-24(35)18-17-23-27(39-22-15-13-21(14-16-22)34-40(36,37)28(29,30)31)33-26(20-11-7-4-8-12-20)25(32-23)19-9-5-3-6-10-19/h3-16,34H,2,17-18H2,1H3.
What are the key properties of ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate?
ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate has a molecular weight of 571.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate is sourced from PubChem (CID 139753891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).