2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

C92H119Cl2F6N9O8 — CID 157119960

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (PubChem CID 157119960) has the molecular formula C92H119Cl2F6N9O8 and a molecular weight of 1663.91 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
• PubChem CID: 157119960
• Molecular Formula: C92H119Cl2F6N9O8
• Molecular Weight: 1663.91 g/mol
• Exact Mass: 1661.85
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/2C31H40F3N3O3.C30H39Cl2N3O2/c2*1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)40-31(32,33)34;1-21(36)33-15-13-22(14-16-33)19-28(37)35-18-17-34(20-27(35)30(2,3)4)29(23-5-9-25(31)10-6-23)24-7-11-26(32)12-8-24/h2*5-13,23,27,29H,14-21H2,1-4H3;5-12,22,27,29H,13-20H2,1-4H3/t2*27-,29?;27-/m111/s1
• InChIKey: AHVURRAWQPTPIS-VRHHHSHVSA-N
• XLogP: 18.05
• TPSA: 150.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.91
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (CID 157119960) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The InChIKey is AHVURRAWQPTPIS-VRHHHSHVSA-N. The full InChI is InChI=1S/2C31H40F3N3O3.C30H39Cl2N3O2/c2*1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)40-31(32,33)34;1-21(36)33-15-13-22(14-16-33)19-28(37)35-18-17-34(20-27(35)30(2,3)4)29(23-5-9-25(31)10-6-23)24-7-11-26(32)12-8-24/h2*5-13,23,27,29H,14-21H2,1-4H3;5-12,22,27,29H,13-20H2,1-4H3/t2*27-,29?;27-/m111/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) has a molecular weight of 1663.91 g/mol, XLogP of 18.05, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is sourced from PubChem (CID 157119960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).