2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)

C133H180F8N10O12 — CID 158027974

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) (PubChem CID 158027974) has the molecular formula C133H180F8N10O12 and a molecular weight of 2262.94 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone).

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)
• PubChem CID: 158027974
• Molecular Formula: C133H180F8N10O12
• Molecular Weight: 2262.94 g/mol
• Exact Mass: 2261.37
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CCOc1ccc(C(c2ccccc2)C2CCC(C(=O)CC3CCN(C(C)=O)CC3)[C@@H](C(C)(C)C)C2)cc1
• InChI: InChI=1S/C35H51N3O3.C34H47NO3.2C32H41F4N3O3/c1-26(39)36-19-17-27(18-20-36)23-32(40)38-22-21-37(24-31(38)35(5,6)7)33(28-11-9-8-10-12-28)29-13-15-30(16-14-29)41-25-34(2,3)4;1-6-38-29-15-12-27(13-16-29)33(26-10-8-7-9-11-26)28-14-17-30(31(23-28)34(3,4)5)32(37)22-25-18-20-35(21-19-25)24(2)36;2*1-22(40)37-14-12-23(13-15-37)18-29(41)39-17-16-38(20-28(39)31(2,3)4)30(24-8-6-5-7-9-24)25-10-11-27(26(33)19-25)42-21-32(34,35)36/h8-16,27,31,33H,17-25H2,1-7H3;7-13,15-16,25,28,30-31,33H,6,14,17-23H2,1-5H3;2*5-11,19,23,28,30H,12-18,20-21H2,1-4H3/t31-,33?;28?,30?,31-,33?;2*28-,30?/m1011/s1
• InChIKey: FGVFRGFTMSOIHQ-GKAMUWCWSA-N
• XLogP: 26.05
• TPSA: 205.88 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2262.94
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) (CID 158027974) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone).

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(C)(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.CCOc1ccc(C(c2ccccc2)C2CCC(C(=O)CC3CCN(C(C)=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-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?

The InChIKey is FGVFRGFTMSOIHQ-GKAMUWCWSA-N. The full InChI is InChI=1S/C35H51N3O3.C34H47NO3.2C32H41F4N3O3/c1-26(39)36-19-17-27(18-20-36)23-32(40)38-22-21-37(24-31(38)35(5,6)7)33(28-11-9-8-10-12-28)29-13-15-30(16-14-29)41-25-34(2,3)4;1-6-38-29-15-12-27(13-16-29)33(26-10-8-7-9-11-26)28-14-17-30(31(23-28)34(3,4)5)32(37)22-25-18-20-35(21-19-25)24(2)36;2*1-22(40)37-14-12-23(13-15-37)18-29(41)39-17-16-38(20-28(39)31(2,3)4)30(24-8-6-5-7-9-24)25-10-11-27(26(33)19-25)42-21-32(34,35)36/h8-16,27,31,33H,17-25H2,1-7H3;7-13,15-16,25,28,30-31,33H,6,14,17-23H2,1-5H3;2*5-11,19,23,28,30H,12-18,20-21H2,1-4H3/t31-,33?;28?,30?,31-,33?;2*28-,30?/m1011/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone)?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) has a molecular weight of 2262.94 g/mol, XLogP of 26.05, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(2,2-dimethylpropoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-ethoxyphenyl)-phenylmethyl]cyclohexyl]ethanone;bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone) is sourced from PubChem (CID 158027974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).