2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C86H113BrCl5N13O6 — CID 159954994

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 159954994) has the molecular formula C86H113BrCl5N13O6 and a molecular weight of 1682.10 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 159954994
• Molecular Formula: C86H113BrCl5N13O6
• Molecular Weight: 1682.10 g/mol
• Exact Mass: 1677.66
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)c(Cl)c3)c3ccccn3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CC(C)(C)[C@H]1CN(C(c2ccc(Cl)c(Cl)c2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C29H38BrClN4O2.C29H38Cl2N4O2.C28H37Cl2N5O2/c1-20(36)33-13-11-21(12-14-33)17-27(37)35-16-15-34(19-26(35)29(2,3)4)28(22-5-8-24(31)9-6-22)25-10-7-23(30)18-32-25;1-20(36)33-13-10-21(11-14-33)17-27(37)35-16-15-34(19-26(35)29(2,3)4)28(25-7-5-6-12-32-25)22-8-9-23(30)24(31)18-22;1-28(2,3)24-18-34(14-15-35(24)25(36)16-19-9-12-33(13-10-19)27(31)37)26(23-6-4-5-11-32-23)20-7-8-21(29)22(30)17-20/h5-10,18,21,26,28H,11-17,19H2,1-4H3;5-9,12,18,21,26,28H,10-11,13-17,19H2,1-4H3;4-8,11,17,19,24,26H,9-10,12-16,18H2,1-3H3,(H2,31,37)/t2*26-,28?;24-,26?/m111/s1
• InChIKey: OCPHMDVJFDDFKA-MFSSOAFXSA-N
• XLogP: 16.70
• TPSA: 196.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.10
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 159954994) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)c(Cl)c3)c3ccccn3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CC(C)(C)[C@H]1CN(C(c2ccc(Cl)c(Cl)c2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is OCPHMDVJFDDFKA-MFSSOAFXSA-N. The full InChI is InChI=1S/C29H38BrClN4O2.C29H38Cl2N4O2.C28H37Cl2N5O2/c1-20(36)33-13-11-21(12-14-33)17-27(37)35-16-15-34(19-26(35)29(2,3)4)28(22-5-8-24(31)9-6-22)25-10-7-23(30)18-32-25;1-20(36)33-13-10-21(11-14-33)17-27(37)35-16-15-34(19-26(35)29(2,3)4)28(25-7-5-6-12-32-25)22-8-9-23(30)24(31)18-22;1-28(2,3)24-18-34(14-15-35(24)25(36)16-19-9-12-33(13-10-19)27(31)37)26(23-6-4-5-11-32-23)20-7-8-21(29)22(30)17-20/h5-10,18,21,26,28H,11-17,19H2,1-4H3;5-9,12,18,21,26,28H,10-11,13-17,19H2,1-4H3;4-8,11,17,19,24,26H,9-10,12-16,18H2,1-3H3,(H2,31,37)/t2*26-,28?;24-,26?/m111/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 1682.10 g/mol, XLogP of 16.70, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;4-[2-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 159954994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).