2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide

C88H87ClF6N9O18+ — CID 161459226

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide (PubChem CID 161459226) has the molecular formula C88H87ClF6N9O18+ and a molecular weight of 1708.15 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
• PubChem CID: 161459226
• Molecular Formula: C88H87ClF6N9O18+
• Molecular Weight: 1708.15 g/mol
• Exact Mass: 1706.58
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
• SMILES: CC1(F)Oc2ccc(OCC(=O)CC34CC(NC(=O)c5ccccn5)(C3)C4)cc2O1.CCc1cc(C(=O)CC23CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C2)C3)n(C)n1.CCc1ccnc(C(=O)CC23CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C2)C3)c1.C[n+]1cccc(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1
• InChI: InChI=1S/C23H22F2N2O5.C22H23F2N3O5.C22H21FN2O5.C21H20ClFN2O3/c1-2-14-5-6-26-16(7-14)17(28)9-21-11-22(12-21,13-21)27-20(29)10-30-15-3-4-18-19(8-15)32-23(24,25)31-18;1-3-13-6-15(27(2)26-13)16(28)8-20-10-21(11-20,12-20)25-19(29)9-30-14-4-5-17-18(7-14)32-22(23,24)31-17;1-20(23)29-17-6-5-15(8-18(17)30-20)28-10-14(26)9-21-11-22(12-21,13-21)25-19(27)16-4-2-3-7-24-16;1-25-6-2-3-14(9-25)18(26)8-20-11-21(12-20,13-20)24-19(27)10-28-15-4-5-16(22)17(23)7-15/h3-8H,2,9-13H2,1H3,(H,27,29);4-7H,3,8-12H2,1-2H3,(H,25,29);2-8H,9-13H2,1H3,(H,25,27);2-7,9H,8,10-13H2,1H3/p+1
• InChIKey: WBOOYYNBAKWDGT-UHFFFAOYSA-O
• XLogP: 12.83
• TPSA: 324.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.15
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide (CID 161459226) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide is CC1(F)Oc2ccc(OCC(=O)CC34CC(NC(=O)c5ccccn5)(C3)C4)cc2O1.CCc1cc(C(=O)CC23CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C2)C3)n(C)n1.CCc1ccnc(C(=O)CC23CC(NC(=O)COc4ccc5c(c4)OC(F)(F)O5)(C2)C3)c1.C[n+]1cccc(C(=O)CC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide?

The InChIKey is WBOOYYNBAKWDGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F2N2O5.C22H23F2N3O5.C22H21FN2O5.C21H20ClFN2O3/c1-2-14-5-6-26-16(7-14)17(28)9-21-11-22(12-21,13-21)27-20(29)10-30-15-3-4-18-19(8-15)32-23(24,25)31-18;1-3-13-6-15(27(2)26-13)16(28)8-20-10-21(11-20,12-20)25-19(29)9-30-14-4-5-17-18(7-14)32-22(23,24)31-17;1-20(23)29-17-6-5-15(8-18(17)30-20)28-10-14(26)9-21-11-22(12-21,13-21)25-19(27)16-4-2-3-7-24-16;1-25-6-2-3-14(9-25)18(26)8-20-11-21(12-20,13-20)24-19(27)10-28-15-4-5-16(22)17(23)7-15/h3-8H,2,9-13H2,1H3,(H,27,29);4-7H,3,8-12H2,1-2H3,(H,25,29);2-8H,9-13H2,1H3,(H,25,27);2-7,9H,8,10-13H2,1H3/p+1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide?

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide has a molecular weight of 1708.15 g/mol, XLogP of 12.83, 30 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methylpyridin-1-ium-3-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(3-ethyl-1-methylpyrazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[3-[2-(4-ethyl-2-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide is sourced from PubChem (CID 161459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).