2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate

C25H33F3N2O4 — CID 71542842

IUPAC2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
SMILESC[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H32N2O2.C2HF3O2/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;3-2(4,5)1(6)7/h2-5,17-19H,6-16H2,1H3;(H,6,7)
InChIKeyVENUESWGRIIIFQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.19
Rot. Bonds4

About 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate

2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate (PubChem CID 71542842) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
PubChem CID71542842
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
SMILESC[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H32N2O2.C2HF3O2/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;3-2(4,5)1(6)7/h2-5,17-19H,6-16H2,1H3;(H,6,7)
InChIKeyVENUESWGRIIIFQ-UHFFFAOYSA-N
XLogP1.19
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate
CID 131735379
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
CID 71542291
3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid
CID 89477718
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 156809002
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
2,2,2-trifluoro-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108548756
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548748
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
CID 126379591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate (CID 71542842) is 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate is C[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate?
The InChIKey is VENUESWGRIIIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.C2HF3O2/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;3-2(4,5)1(6)7/h2-5,17-19H,6-16H2,1H3;(H,6,7).
What are the key properties of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate?
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate has a molecular weight of 482.54 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 71542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).