2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone

C88H131F3N12O13S — CID 158464583

About 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 158464583) has the molecular formula C88H131F3N12O13S and a molecular weight of 1654.15 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone
• PubChem CID: 158464583
• Molecular Formula: C88H131F3N12O13S
• Molecular Weight: 1654.15 g/mol
• Exact Mass: 1652.96
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)C(F)(F)F)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1.O=C(CN1CCOCC1)c1ccc(OCCCN2CCN3CCCCC3C2)cc1
• InChI: InChI=1S/C23H35N3O3.C22H30F3N3O3.C22H33N3O3.C21H33N3O4S/c27-23(19-25-13-16-28-17-14-25)20-5-7-22(8-6-20)29-15-3-9-24-11-12-26-10-2-1-4-21(26)18-24;1-17-4-2-9-27(17)10-3-15-31-19-7-5-18(6-8-19)20(29)16-26-11-13-28(14-12-26)21(30)22(23,24)25;1-18-5-3-10-24(18)11-4-16-28-21-8-6-20(7-9-21)22(27)17-23-12-14-25(15-13-23)19(2)26;1-18-5-3-10-23(18)11-4-16-28-20-8-6-19(7-9-20)21(25)17-22-12-14-24(15-13-22)29(2,26)27/h5-8,21H,1-4,9-19H2;5-8,17H,2-4,9-16H2,1H3;6-9,18H,3-5,10-17H2,1-2H3;6-9,18H,3-5,10-17H2,1-2H3/t;17-;2*18-/m.111/s1
• InChIKey: HFPDXYWIOJRWNY-RWGSKLAWSA-N
• XLogP: 8.96
• TPSA: 221.59 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.15
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone (CID 158464583) is 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)C(F)(F)F)CC2)cc1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1.O=C(CN1CCOCC1)c1ccc(OCCCN2CCN3CCCCC3C2)cc1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone?

The InChIKey is HFPDXYWIOJRWNY-RWGSKLAWSA-N. The full InChI is InChI=1S/C23H35N3O3.C22H30F3N3O3.C22H33N3O3.C21H33N3O4S/c27-23(19-25-13-16-28-17-14-25)20-5-7-22(8-6-20)29-15-3-9-24-11-12-26-10-2-1-4-21(26)18-24;1-17-4-2-9-27(17)10-3-15-31-19-7-5-18(6-8-19)20(29)16-26-11-13-28(14-12-26)21(30)22(23,24)25;1-18-5-3-10-24(18)11-4-16-28-21-8-6-20(7-9-21)22(27)17-23-12-14-25(15-13-23)19(2)26;1-18-5-3-10-23(18)11-4-16-28-20-8-6-19(7-9-20)21(25)17-22-12-14-24(15-13-22)29(2,26)27/h5-8,21H,1-4,9-19H2;5-8,17H,2-4,9-16H2,1H3;6-9,18H,3-5,10-17H2,1-2H3;6-9,18H,3-5,10-17H2,1-2H3/t;17-;2*18-/m.111/s1.

What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone?

2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 1654.15 g/mol, XLogP of 8.96, 33 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;2,2,2-trifluoro-1-[4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158464583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).