bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

C140H188F6N14O10S2 — CID 159244615

About bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (PubChem CID 159244615) has the molecular formula C140H188F6N14O10S2 and a molecular weight of 2405.25 g/mol. Its IUPAC name is bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).

Molecular Properties

• Compound Name: bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
• PubChem CID: 159244615
• Molecular Formula: C140H188F6N14O10S2
• Molecular Weight: 2405.25 g/mol
• Exact Mass: 2403.40
• IUPAC Name: bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(-c4nc(C(C)(C)C)cs4)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(-c4nc(C(C)(C)C)cs4)cc3)C[C@@H]2C(C)(C)C)CC1.CCc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.CCc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1
• InChI: InChI=1S/2C37H50N4O2S.2C33H44F3N3O3/c2*1-26(42)39-19-17-27(18-20-39)23-33(43)41-22-21-40(24-32(41)37(5,6)7)34(28-11-9-8-10-12-28)29-13-15-30(16-14-29)35-38-31(25-44-35)36(2,3)4;2*1-6-25-9-7-8-10-28(25)31(26-11-13-27(14-12-26)42-33(34,35)36)38-19-20-39(29(22-38)32(3,4)5)30(41)21-24-15-17-37(18-16-24)23(2)40/h2*8-16,25,27,32,34H,17-24H2,1-7H3;2*7-14,24,29,31H,6,15-22H2,1-5H3/t2*32-,34?;2*29-,31?/m1111/s1
• InChIKey: KUNIMAJXPHWRAR-GIVVXNMQSA-N
• XLogP: 27.70
• TPSA: 219.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.25
LogP ≤ 5	27.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The IUPAC name of bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (CID 159244615) is bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).

What is the SMILES notation for bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The canonical SMILES for bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(-c4nc(C(C)(C)C)cs4)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(-c4nc(C(C)(C)C)cs4)cc3)C[C@@H]2C(C)(C)C)CC1.CCc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.CCc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.

What is the InChIKey of bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

The InChIKey is KUNIMAJXPHWRAR-GIVVXNMQSA-N. The full InChI is InChI=1S/2C37H50N4O2S.2C33H44F3N3O3/c2*1-26(42)39-19-17-27(18-20-39)23-33(43)41-22-21-40(24-32(41)37(5,6)7)34(28-11-9-8-10-12-28)29-13-15-30(16-14-29)35-38-31(25-44-35)36(2,3)4;2*1-6-25-9-7-8-10-28(25)31(26-11-13-27(14-12-26)42-33(34,35)36)38-19-20-39(29(22-38)32(3,4)5)30(41)21-24-15-17-37(18-16-24)23(2)40/h2*8-16,25,27,32,34H,17-24H2,1-7H3;2*7-14,24,29,31H,6,15-22H2,1-5H3/t2*32-,34?;2*29-,31?/m1111/s1.

What are the key properties of bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?

bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) has a molecular weight of 2405.25 g/mol, XLogP of 27.70, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is sourced from PubChem (CID 159244615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).