tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

C168H238F6N18O17 — CID 160766798

IUPACtris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/3C34H50N4O3.2C33H44F3N3O4/c3*1-26(39)36-18-16-27(17-19-36)24-32(40)38-21-20-37(25-31(38)34(2,3)4)33(28-10-8-7-9-11-28)29-12-14-30(15-13-29)41-23-22-35(5)6;2*1-6-42-28-10-8-7-9-27(28)31(25-11-13-26(14-12-25)43-33(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/h3*7-15,27,31,33H,16-25H2,1-6H3;2*7-14,24,29,31H,6,15-22H2,1-5H3/t3*31-,33?;2*29-,31?/m11111/s1
InChIKeyRYUAQPWDNOHPQH-IPHVIPMWSA-N
MW2895.85 g/mol
LogP27.33
Rot. Bonds43

About tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)

tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (PubChem CID 160766798) has the molecular formula C168H238F6N18O17 and a molecular weight of 2895.85 g/mol. Its IUPAC name is tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).

Molecular Properties

Compound Nametris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
PubChem CID160766798
Molecular FormulaC168H238F6N18O17
Molecular Weight2895.85 g/mol
Exact Mass2893.82
IUPAC Nametris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1
InChIInChI=1S/3C34H50N4O3.2C33H44F3N3O4/c3*1-26(39)36-18-16-27(17-19-36)24-32(40)38-21-20-37(25-31(38)34(2,3)4)33(28-10-8-7-9-11-28)29-12-14-30(15-13-29)41-23-22-35(5)6;2*1-6-42-28-10-8-7-9-27(28)31(25-11-13-26(14-12-25)43-33(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/h3*7-15,27,31,33H,16-25H2,1-6H3;2*7-14,24,29,31H,6,15-22H2,1-5H3/t3*31-,33?;2*29-,31?/m11111/s1
InChIKeyRYUAQPWDNOHPQH-IPHVIPMWSA-N
XLogP27.33
TPSA293.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002895.85
LogP ≤ 527.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?
The IUPAC name of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) (CID 160766798) is tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone).
What is the SMILES notation for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?
The canonical SMILES for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCCN(C)C)cc3)C[C@@H]2C(C)(C)C)CC1.CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)[C@@H](C(C)(C)C)C1.CCOc1ccccc1C(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 tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?
The InChIKey is RYUAQPWDNOHPQH-IPHVIPMWSA-N. The full InChI is InChI=1S/3C34H50N4O3.2C33H44F3N3O4/c3*1-26(39)36-18-16-27(17-19-36)24-32(40)38-21-20-37(25-31(38)34(2,3)4)33(28-10-8-7-9-11-28)29-12-14-30(15-13-29)41-23-22-35(5)6;2*1-6-42-28-10-8-7-9-27(28)31(25-11-13-26(14-12-25)43-33(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/h3*7-15,27,31,33H,16-25H2,1-6H3;2*7-14,24,29,31H,6,15-22H2,1-5H3/t3*31-,33?;2*29-,31?/m11111/s1.
What are the key properties of tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone)?
tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) has a molecular weight of 2895.85 g/mol, XLogP of 27.33, 43 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]piperazin-1-yl]ethanone);bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone) is sourced from PubChem (CID 160766798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).