2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone

C119H153Cl2F6N13O9S2 — CID 162037618

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cc4ccccc4s3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3nccs3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(C(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
InChIInChI=1S/C31H38ClN3O2S.C31H40F3N3O3.C31H40F3N3O2.C26H35ClN4O2S/c1-21(2)27-20-34(16-17-35(27)30(37)18-23-12-14-33(15-13-23)22(3)36)31(24-8-10-26(32)11-9-24)29-19-25-6-4-5-7-28(25)38-29;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;1-22(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)31(32,33)34;1-18(2)23-17-30(25(26-28-10-15-34-26)21-4-6-22(27)7-5-21)13-14-31(23)24(33)16-20-8-11-29(12-9-20)19(3)32/h4-11,19,21,23,27,31H,12-18,20H2,1-3H3;5-13,23,27,29H,14-21H2,1-4H3;5-13,23,27,29H,14-21H2,1-4H3;4-7,10,15,18,20,23,25H,8-9,11-14,16-17H2,1-3H3/t27-,31?;2*27-,29?;23-,25?/m1111/s1
InChIKeyYWVWSPXOSWOLBY-VKPRIHTCSA-N
MW2158.64 g/mol
LogP23.05
Rot. Bonds23

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 162037618) has the molecular formula C119H153Cl2F6N13O9S2 and a molecular weight of 2158.64 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID162037618
Molecular FormulaC119H153Cl2F6N13O9S2
Molecular Weight2158.64 g/mol
Exact Mass2156.06
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cc4ccccc4s3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3nccs3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(C(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
InChIInChI=1S/C31H38ClN3O2S.C31H40F3N3O3.C31H40F3N3O2.C26H35ClN4O2S/c1-21(2)27-20-34(16-17-35(27)30(37)18-23-12-14-33(15-13-23)22(3)36)31(24-8-10-26(32)11-9-24)29-19-25-6-4-5-7-28(25)38-29;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;1-22(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)31(32,33)34;1-18(2)23-17-30(25(26-28-10-15-34-26)21-4-6-22(27)7-5-21)13-14-31(23)24(33)16-20-8-11-29(12-9-20)19(3)32/h4-11,19,21,23,27,31H,12-18,20H2,1-3H3;5-13,23,27,29H,14-21H2,1-4H3;5-13,23,27,29H,14-21H2,1-4H3;4-7,10,15,18,20,23,25H,8-9,11-14,16-17H2,1-3H3/t27-,31?;2*27-,29?;23-,25?/m1111/s1
InChIKeyYWVWSPXOSWOLBY-VKPRIHTCSA-N
XLogP23.05
TPSA197.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.64
LogP ≤ 523.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone (CID 162037618) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cc4ccccc4s3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3nccs3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(C(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-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is YWVWSPXOSWOLBY-VKPRIHTCSA-N. The full InChI is InChI=1S/C31H38ClN3O2S.C31H40F3N3O3.C31H40F3N3O2.C26H35ClN4O2S/c1-21(2)27-20-34(16-17-35(27)30(37)18-23-12-14-33(15-13-23)22(3)36)31(24-8-10-26(32)11-9-24)29-19-25-6-4-5-7-28(25)38-29;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;1-22(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)31(32,33)34;1-18(2)23-17-30(25(26-28-10-15-34-26)21-4-6-22(27)7-5-21)13-14-31(23)24(33)16-20-8-11-29(12-9-20)19(3)32/h4-11,19,21,23,27,31H,12-18,20H2,1-3H3;5-13,23,27,29H,14-21H2,1-4H3;5-13,23,27,29H,14-21H2,1-4H3;4-7,10,15,18,20,23,25H,8-9,11-14,16-17H2,1-3H3/t27-,31?;2*27-,29?;23-,25?/m1111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 2158.64 g/mol, XLogP of 23.05, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-benzothiophen-2-yl-(4-chlorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone;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)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 162037618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).