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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C86H115Cl4N13O6 — CID 158308741

About 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 158308741) has the molecular formula C86H115Cl4N13O6 and a molecular weight of 1568.76 g/mol. Its IUPAC name is 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 158308741
• Molecular Formula: C86H115Cl4N13O6
• Molecular Weight: 1568.76 g/mol
• Exact Mass: 1565.78
• IUPAC Name: 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-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(C)(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C29H38Cl2N4O2.C29H39ClN4O2.C28H38ClN5O2/c1-20(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;1-29(2,3)25-20-33(27(22-7-5-4-6-8-22)23-9-11-24(30)12-10-23)17-18-34(25)26(35)19-21-13-15-32(16-14-21)28(31)36;1-28(2,3)24-19-33(26(23-6-4-5-13-31-23)21-7-9-22(29)10-8-21)16-17-34(24)25(35)18-20-11-14-32(15-12-20)27(30)36/h5-9,12,18,21,26,28H,10-11,13-17,19H2,1-4H3;4-12,21,25,27H,13-20H2,1-3H3,(H2,31,36);4-10,13,20,24,26H,11-12,14-19H2,1-3H3,(H2,30,36)/t26-,28?;25-,27?;24-,26?/m111/s1
• InChIKey: GNKLPGBPMKHADY-QAKUDJEISA-N
• XLogP: 15.42
• TPSA: 209.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.76
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 158308741) is 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-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(C)(C)[C@H]1CN(C(c2ccc(Cl)cc2)c2ccccn2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is GNKLPGBPMKHADY-QAKUDJEISA-N. The full InChI is InChI=1S/C29H38Cl2N4O2.C29H39ClN4O2.C28H38ClN5O2/c1-20(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;1-29(2,3)25-20-33(27(22-7-5-4-6-8-22)23-9-11-24(30)12-10-23)17-18-34(25)26(35)19-21-13-15-32(16-14-21)28(31)36;1-28(2,3)24-19-33(26(23-6-4-5-13-31-23)21-7-9-22(29)10-8-21)16-17-34(24)25(35)18-20-11-14-32(15-12-20)27(30)36/h5-9,12,18,21,26,28H,10-11,13-17,19H2,1-4H3;4-12,21,25,27H,13-20H2,1-3H3,(H2,31,36);4-10,13,20,24,26H,11-12,14-19H2,1-3H3,(H2,30,36)/t26-,28?;25-,27?;24-,26?/m111/s1.

What are the key properties of 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 1568.76 g/mol, XLogP of 15.42, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 158308741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).