disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate

C60H50F10N4Na2O16P2S2 — CID 159064494

IUPACdisodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate
SMILESCOc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)(OCc2ccccc2)OCc2ccccc2)CC(F)(F)C1.COc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)([O-])[O-])CC(F)(F)C1.[Na+].[Na+]
InChIInChI=1S/C37H32F5N2O8PS.C23H20F5N2O8PS.2Na/c1-47-32-20-28(44-19-18-43-33(34(44)45)54-30-15-13-29(14-16-30)51-37(40,41)42)12-17-31(32)48-25-35(23-36(38,39)24-35)52-53(46,49-21-26-8-4-2-5-9-26)50-22-27-10-6-3-7-11-27;1-35-18-10-14(2-7-17(18)36-13-21(38-39(32,33)34)11-22(24,25)12-21)30-9-8-29-19(20(30)31)40-16-5-3-15(4-6-16)37-23(26,27)28;;/h2-20H,21-25H2,1H3;2-10H,11-13H2,1H3,(H2,32,33,34);;/q;;2*+1/p-2
InChIKeyJYWORXJONLHAMY-UHFFFAOYSA-L
MW1445.11 g/mol
LogP7.09
Rot. Bonds26

About disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate

disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate (PubChem CID 159064494) has the molecular formula C60H50F10N4Na2O16P2S2 and a molecular weight of 1445.11 g/mol. Its IUPAC name is disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate.

Molecular Properties

Compound Namedisodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate
PubChem CID159064494
Molecular FormulaC60H50F10N4Na2O16P2S2
Molecular Weight1445.11 g/mol
Exact Mass1444.18
IUPAC Namedisodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate
SMILESCOc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)(OCc2ccccc2)OCc2ccccc2)CC(F)(F)C1.COc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)([O-])[O-])CC(F)(F)C1.[Na+].[Na+]
InChIInChI=1S/C37H32F5N2O8PS.C23H20F5N2O8PS.2Na/c1-47-32-20-28(44-19-18-43-33(34(44)45)54-30-15-13-29(14-16-30)51-37(40,41)42)12-17-31(32)48-25-35(23-36(38,39)24-35)52-53(46,49-21-26-8-4-2-5-9-26)50-22-27-10-6-3-7-11-27;1-35-18-10-14(2-7-17(18)36-13-21(38-39(32,33)34)11-22(24,25)12-21)30-9-8-29-19(20(30)31)40-16-5-3-15(4-6-16)37-23(26,27)28;;/h2-20H,21-25H2,1H3;2-10H,11-13H2,1H3,(H2,32,33,34);;/q;;2*+1/p-2
InChIKeyJYWORXJONLHAMY-UHFFFAOYSA-L
XLogP7.09
TPSA242.34 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.11
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate with MolForge

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Related Compounds

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one
CID 58092387
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
CID 58092421
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4-phenylmethoxypyridin-2-one
CID 46911752
[1-[4-(3-benzylsulfanyl-2-oxopyrazin-1-yl)-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 143814751
[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
CID 59187052
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
CID 143814747
1-[4-(2,2-dimethylpropoxy)-2,5-dimethylphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;2-(2,2-dimethylpropoxy)-5-[2-oxo-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-1-yl]benzonitrile;1-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
CID 157497728
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 118282533
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 58580203
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
N-benzyl-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941994
1-(3-chloro-4-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 30631331

Frequently Asked Questions

What is the IUPAC name of disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate?
The IUPAC name of disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate (CID 159064494) is disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate.
What is the SMILES notation for disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate?
The canonical SMILES for disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate is COc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)(OCc2ccccc2)OCc2ccccc2)CC(F)(F)C1.COc1cc(-n2ccnc(Sc3ccc(OC(F)(F)F)cc3)c2=O)ccc1OCC1(OP(=O)([O-])[O-])CC(F)(F)C1.[Na+].[Na+].
What is the InChIKey of disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate?
The InChIKey is JYWORXJONLHAMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H32F5N2O8PS.C23H20F5N2O8PS.2Na/c1-47-32-20-28(44-19-18-43-33(34(44)45)54-30-15-13-29(14-16-30)51-37(40,41)42)12-17-31(32)48-25-35(23-36(38,39)24-35)52-53(46,49-21-26-8-4-2-5-9-26)50-22-27-10-6-3-7-11-27;1-35-18-10-14(2-7-17(18)36-13-21(38-39(32,33)34)11-22(24,25)12-21)30-9-8-29-19(20(30)31)40-16-5-3-15(4-6-16)37-23(26,27)28;;/h2-20H,21-25H2,1H3;2-10H,11-13H2,1H3,(H2,32,33,34);;/q;;2*+1/p-2.
What are the key properties of disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate?
disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate has a molecular weight of 1445.11 g/mol, XLogP of 7.09, 26 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dibenzyl [3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate;[3,3-difluoro-1-[[2-methoxy-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-1-yl]phenoxy]methyl]cyclobutyl] phosphate is sourced from PubChem (CID 159064494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).