ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate

C53H71F27N8O17S3 — CID 159440105

IUPACethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate
SMILESCC(=O)C(=O)NCCCCCCCC(=O)C(=O)OCC(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)C(=O)CCCCCCCNC(=O)C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCOC(C)=O.O=S(=O)(N1CCNCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H34F15N5O8S2.C14H20F3NO5.C8H9F9N2O2S.C4H8O2/c1-21(28,29)22(30,31)26(39,40)56(52,53)46-13-9-44(10-14-46)19(50)17(48)7-5-3-2-4-6-8-43-18(49)20(51)45-11-15-47(16-12-45)57(54,55)27(41,42)24(34,35)23(32,33)25(36,37)38;1-10(19)12(21)18-8-6-4-2-3-5-7-11(20)13(22)23-9-14(15,16)17;9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-3-1-18-2-4-19;1-3-6-4(2)5/h2-16H2,1H3,(H,43,49);2-9H2,1H3,(H,18,21);18H,1-4H2;3H2,1-2H3
InChIKeyLSBDTJBISKIHOA-UHFFFAOYSA-N
MW1701.34 g/mol
LogP7.19
Rot. Bonds33

About ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate

ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate (PubChem CID 159440105) has the molecular formula C53H71F27N8O17S3 and a molecular weight of 1701.34 g/mol. Its IUPAC name is ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate.

Molecular Properties

Compound Nameethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate
PubChem CID159440105
Molecular FormulaC53H71F27N8O17S3
Molecular Weight1701.34 g/mol
Exact Mass1700.37
IUPAC Nameethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate
SMILESCC(=O)C(=O)NCCCCCCCC(=O)C(=O)OCC(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)C(=O)CCCCCCCNC(=O)C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCOC(C)=O.O=S(=O)(N1CCNCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H34F15N5O8S2.C14H20F3NO5.C8H9F9N2O2S.C4H8O2/c1-21(28,29)22(30,31)26(39,40)56(52,53)46-13-9-44(10-14-46)19(50)17(48)7-5-3-2-4-6-8-43-18(49)20(51)45-11-15-47(16-12-45)57(54,55)27(41,42)24(34,35)23(32,33)25(36,37)38;1-10(19)12(21)18-8-6-4-2-3-5-7-11(20)13(22)23-9-14(15,16)17;9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-3-1-18-2-4-19;1-3-6-4(2)5/h2-16H2,1H3,(H,43,49);2-9H2,1H3,(H,18,21);18H,1-4H2;3H2,1-2H3
InChIKeyLSBDTJBISKIHOA-UHFFFAOYSA-N
XLogP7.19
TPSA326.80 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.34
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate?
The IUPAC name of ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate (CID 159440105) is ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate.
What is the SMILES notation for ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate?
The canonical SMILES for ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate is CC(=O)C(=O)NCCCCCCCC(=O)C(=O)OCC(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)C(=O)CCCCCCCNC(=O)C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCOC(C)=O.O=S(=O)(N1CCNCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate?
The InChIKey is LSBDTJBISKIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F15N5O8S2.C14H20F3NO5.C8H9F9N2O2S.C4H8O2/c1-21(28,29)22(30,31)26(39,40)56(52,53)46-13-9-44(10-14-46)19(50)17(48)7-5-3-2-4-6-8-43-18(49)20(51)45-11-15-47(16-12-45)57(54,55)27(41,42)24(34,35)23(32,33)25(36,37)38;1-10(19)12(21)18-8-6-4-2-3-5-7-11(20)13(22)23-9-14(15,16)17;9-5(10,7(13,14)15)6(11,12)8(16,17)22(20,21)19-3-1-18-2-4-19;1-3-6-4(2)5/h2-16H2,1H3,(H,43,49);2-9H2,1H3,(H,18,21);18H,1-4H2;3H2,1-2H3.
What are the key properties of ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate?
ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate has a molecular weight of 1701.34 g/mol, XLogP of 7.19, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;N-[9-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazin-1-yl]-8,9-dioxononyl]-2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]-2-oxoacetamide;1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine;2,2,2-trifluoroethyl 2-oxo-9-(2-oxopropanoylamino)nonanoate is sourced from PubChem (CID 159440105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).