2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)

C120H163Cl4N15O11 — CID 161368012

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccccn3)C[C@@H]2C(C)(C)C)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C31H42ClN3O3.2C30H41ClN4O3.C29H39ClN4O2/c1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;2*1-30(2,3)26-20-34(17-18-35(26)27(36)19-21-13-15-33(16-14-21)29(32)37)28(22-5-9-24(31)10-6-22)23-7-11-25(38-4)12-8-23;1-21(35)32-15-12-22(13-16-32)19-27(36)34-18-17-33(20-26(34)29(2,3)4)28(25-7-5-6-14-31-25)23-8-10-24(30)11-9-23/h6-13,23,28,30H,14-21H2,1-5H3;2*5-12,21,26,28H,13-20H2,1-4H3,(H2,32,37);5-11,14,22,26,28H,12-13,15-20H2,1-4H3/t28-,30?;3*26-,28?/m1111/s1
InChIKeyVQBPMQRCGSMGOF-WGGCCZPESA-N
MW2133.53 g/mol
LogP21.03
Rot. Bonds23

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) (PubChem CID 161368012) has the molecular formula C120H163Cl4N15O11 and a molecular weight of 2133.53 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide).

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)
PubChem CID161368012
Molecular FormulaC120H163Cl4N15O11
Molecular Weight2133.53 g/mol
Exact Mass2130.14
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccccn3)C[C@@H]2C(C)(C)C)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C31H42ClN3O3.2C30H41ClN4O3.C29H39ClN4O2/c1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;2*1-30(2,3)26-20-34(17-18-35(26)27(36)19-21-13-15-33(16-14-21)29(32)37)28(22-5-9-24(31)10-6-22)23-7-11-25(38-4)12-8-23;1-21(35)32-15-12-22(13-16-32)19-27(36)34-18-17-33(20-26(34)29(2,3)4)28(25-7-5-6-14-31-25)23-8-10-24(30)11-9-23/h6-13,23,28,30H,14-21H2,1-5H3;2*5-12,21,26,28H,13-20H2,1-4H3,(H2,32,37);5-11,14,22,26,28H,12-13,15-20H2,1-4H3/t28-,30?;3*26-,28?/m1111/s1
InChIKeyVQBPMQRCGSMGOF-WGGCCZPESA-N
XLogP21.03
TPSA268.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.53
LogP ≤ 521.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) (CID 161368012) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]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-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccccn3)C[C@@H]2C(C)(C)C)CC1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.COc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(N)=O)CC3)[C@@H](C(C)(C)C)C2)cc1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)?
The InChIKey is VQBPMQRCGSMGOF-WGGCCZPESA-N. The full InChI is InChI=1S/C31H42ClN3O3.2C30H41ClN4O3.C29H39ClN4O2/c1-22(36)33-16-14-23(15-17-33)20-29(37)35-19-18-34(21-28(35)31(2,3)4)30(24-6-10-26(32)11-7-24)25-8-12-27(38-5)13-9-25;2*1-30(2,3)26-20-34(17-18-35(26)27(36)19-21-13-15-33(16-14-21)29(32)37)28(22-5-9-24(31)10-6-22)23-7-11-25(38-4)12-8-23;1-21(35)32-15-12-22(13-16-32)19-27(36)34-18-17-33(20-26(34)29(2,3)4)28(25-7-5-6-14-31-25)23-8-10-24(30)11-9-23/h6-13,23,28,30H,14-21H2,1-5H3;2*5-12,21,26,28H,13-20H2,1-4H3,(H2,32,37);5-11,14,22,26,28H,12-13,15-20H2,1-4H3/t28-,30?;3*26-,28?/m1111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide)?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) has a molecular weight of 2133.53 g/mol, XLogP of 21.03, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperazin-1-yl]ethanone;bis(4-[2-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide) is sourced from PubChem (CID 161368012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).