2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)

C102H88F24N20O25S4 — CID 158667164

IUPAC2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)
SMILESCCc1ccc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.CCc1ccc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)n3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)n3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C18H18F4N2O2.C18H18F4N2O.C17H14F4N4O3.C17H14F4N4O2.C16H12F4N4O6S.C16H12F4N4O5S.2O3S/c1-2-12-5-4-11(8-13(12)18(20,21)22)9-15(25)17(6-3-7-17)24-10-14(19)16(26)23-24;1-2-13-5-4-12(8-15(13)18(20,21)22)9-16(25)17(6-3-7-17)24-11-14(19)10-23-24;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)24-9-12(18)15(28-2)25(24)27;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)25-9-12(18)15(24-25)27-2;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)23-8-11(17)14(24(23)26)30-31(27,28)29;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(23-24)29-30(26,27)28;2*1-4(2)3/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,23,26);4-5,8,10-11H,2-3,6-7,9H2,1H3;6,8-9H,3-5,7H2,2H3;6,8-9H,3-5,7H2,2H3;5,7-8H,2-4,6H2,(H,27,28,29);5,7-8H,2-4,6H2,(H,26,27,28);;
InChIKeyIDMSGJWUKOSXLZ-UHFFFAOYSA-N
MW2578.16 g/mol
LogP17.44
Rot. Bonds32

About 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)

2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) (PubChem CID 158667164) has the molecular formula C102H88F24N20O25S4 and a molecular weight of 2578.16 g/mol. Its IUPAC name is 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide).

Molecular Properties

Compound Name2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)
PubChem CID158667164
Molecular FormulaC102H88F24N20O25S4
Molecular Weight2578.16 g/mol
Exact Mass2576.47
IUPAC Name2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)
SMILESCCc1ccc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.CCc1ccc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)n3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)n3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C18H18F4N2O2.C18H18F4N2O.C17H14F4N4O3.C17H14F4N4O2.C16H12F4N4O6S.C16H12F4N4O5S.2O3S/c1-2-12-5-4-11(8-13(12)18(20,21)22)9-15(25)17(6-3-7-17)24-10-14(19)16(26)23-24;1-2-13-5-4-12(8-15(13)18(20,21)22)9-16(25)17(6-3-7-17)24-11-14(19)10-23-24;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)24-9-12(18)15(28-2)25(24)27;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)25-9-12(18)15(24-25)27-2;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)23-8-11(17)14(24(23)26)30-31(27,28)29;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(23-24)29-30(26,27)28;2*1-4(2)3/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,23,26);4-5,8,10-11H,2-3,6-7,9H2,1H3;6,8-9H,3-5,7H2,2H3;6,8-9H,3-5,7H2,2H3;5,7-8H,2-4,6H2,(H,27,28,29);5,7-8H,2-4,6H2,(H,26,27,28);;
InChIKeyIDMSGJWUKOSXLZ-UHFFFAOYSA-N
XLogP17.44
TPSA574.49 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002578.16
LogP ≤ 517.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-2-[1-[6-isocyano-1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-3-methyl-2-oxopentan-3-yl]-1H-pyrazol-5-one;4-fluoro-2-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-1H-pyrazol-5-one;1-[1-(4-fluoro-2-oxidopyrazol-2-ium-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclohexyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]ethanone;1-[1-(4-fluoropyrazol-1-yl)cyclopentyl]-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;3-(4-fluoropyrazol-1-yl)-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylpentan-2-one
CID 159329079

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)?
The IUPAC name of 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) (CID 158667164) is 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide).
What is the SMILES notation for 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)?
The canonical SMILES for 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) is CCc1ccc(CC(=O)C2(n3cc(F)c(=O)[nH]3)CCC2)cc1C(F)(F)F.CCc1ccc(CC(=O)C2(n3cc(F)cn3)CCC2)cc1C(F)(F)F.O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OC)n3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)[n+]3[O-])CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(F)c(OS(=O)(=O)O)n3)CCC2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)?
The InChIKey is IDMSGJWUKOSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O2.C18H18F4N2O.C17H14F4N4O3.C17H14F4N4O2.C16H12F4N4O6S.C16H12F4N4O5S.2O3S/c1-2-12-5-4-11(8-13(12)18(20,21)22)9-15(25)17(6-3-7-17)24-10-14(19)16(26)23-24;1-2-13-5-4-12(8-15(13)18(20,21)22)9-16(25)17(6-3-7-17)24-11-14(19)10-23-24;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)24-9-12(18)15(28-2)25(24)27;1-22-14-11(17(19,20)21)6-10(8-23-14)7-13(26)16(4-3-5-16)25-9-12(18)15(24-25)27-2;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)23-8-11(17)14(24(23)26)30-31(27,28)29;1-21-13-10(16(18,19)20)5-9(7-22-13)6-12(25)15(3-2-4-15)24-8-11(17)14(23-24)29-30(26,27)28;2*1-4(2)3/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,23,26);4-5,8,10-11H,2-3,6-7,9H2,1H3;6,8-9H,3-5,7H2,2H3;6,8-9H,3-5,7H2,2H3;5,7-8H,2-4,6H2,(H,27,28,29);5,7-8H,2-4,6H2,(H,26,27,28);;.
What are the key properties of 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide)?
2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) has a molecular weight of 2578.16 g/mol, XLogP of 17.44, 32 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]cyclobutyl]-4-fluoro-1H-pyrazol-5-one;2-[4-ethyl-3-(trifluoromethyl)phenyl]-1-[1-(4-fluoropyrazol-1-yl)cyclobutyl]ethanone;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]-2-oxidopyrazol-2-ium-3-yl] hydrogen sulfate;[4-fluoro-1-[1-[2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]acetyl]cyclobutyl]pyrazol-3-yl] hydrogen sulfate;1-[1-(4-fluoro-3-methoxy-2-oxidopyrazol-2-ium-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;1-[1-(4-fluoro-3-methoxypyrazol-1-yl)cyclobutyl]-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]ethanone;bis(sulfur trioxide) is sourced from PubChem (CID 158667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).