dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane

C60H91AlF9IK2N6O14S3 — CID 159122131

IUPACdipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane
SMILESCC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CI.CCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H27F3N2O4S.C18H25F3N2O3S.C15H21F3N2O2S.C4H7IO2.CH2O3.3CH3.Al.2K.H/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22;1-13(2)23(16-7-9-22(10-8-16)12-14(3)24)27(25,26)17-6-4-5-15(11-17)18(19,20)21;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-7-4(6)3-5;2-1-4-3;;;;;;;/h5-7,12,14,16H,4,8-11,13H2,1-3H3;4-6,11,13,16H,7-10,12H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;2-3H2,1H3;1,3H;3*1H3;;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyIOFWUHFLNVTGML-UHFFFAOYSA-M
MW1619.68 g/mol
LogP4.06
Rot. Bonds20

About dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane

dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane (PubChem CID 159122131) has the molecular formula C60H91AlF9IK2N6O14S3 and a molecular weight of 1619.68 g/mol. Its IUPAC name is dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane.

Molecular Properties

Compound Namedipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane
PubChem CID159122131
Molecular FormulaC60H91AlF9IK2N6O14S3
Molecular Weight1619.68 g/mol
Exact Mass1618.37
IUPAC Namedipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane
SMILESCC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CI.CCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H27F3N2O4S.C18H25F3N2O3S.C15H21F3N2O2S.C4H7IO2.CH2O3.3CH3.Al.2K.H/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22;1-13(2)23(16-7-9-22(10-8-16)12-14(3)24)27(25,26)17-6-4-5-15(11-17)18(19,20)21;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-7-4(6)3-5;2-1-4-3;;;;;;;/h5-7,12,14,16H,4,8-11,13H2,1-3H3;4-6,11,13,16H,7-10,12H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;2-3H2,1H3;1,3H;3*1H3;;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyIOFWUHFLNVTGML-UHFFFAOYSA-M
XLogP4.06
TPSA249.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001619.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane?
The IUPAC name of dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane (CID 159122131) is dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane.
What is the SMILES notation for dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane?
The canonical SMILES for dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane is CC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.CC(C)N(C1CCNCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.CCOC(=O)CI.CCOC(=O)CN1CCC(N(C(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.C[Al](C)C.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane?
The InChIKey is IOFWUHFLNVTGML-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27F3N2O4S.C18H25F3N2O3S.C15H21F3N2O2S.C4H7IO2.CH2O3.3CH3.Al.2K.H/c1-4-28-18(25)13-23-10-8-16(9-11-23)24(14(2)3)29(26,27)17-7-5-6-15(12-17)19(20,21)22;1-13(2)23(16-7-9-22(10-8-16)12-14(3)24)27(25,26)17-6-4-5-15(11-17)18(19,20)21;1-11(2)20(13-6-8-19-9-7-13)23(21,22)14-5-3-4-12(10-14)15(16,17)18;1-2-7-4(6)3-5;2-1-4-3;;;;;;;/h5-7,12,14,16H,4,8-11,13H2,1-3H3;4-6,11,13,16H,7-10,12H2,1-3H3;3-5,10-11,13,19H,6-9H2,1-2H3;2-3H2,1H3;1,3H;3*1H3;;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane?
dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane has a molecular weight of 1619.68 g/mol, XLogP of 4.06, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethyl 2-iodoacetate;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate;hydride;oxido formate;N-[1-(2-oxopropyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;N-piperidin-4-yl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide;trimethylalumane is sourced from PubChem (CID 159122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).