2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium

C25H25F3N2O4 — CID 45133764

IUPAC2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESFC(F)(F)c1ccccc1C[NH+]1CCN(Cc2cccc3ccccc23)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-11-4-2-7-20(22)17-28-14-12-27(13-15-28)16-19-9-5-8-18-6-1-3-10-21(18)19;3-1(4)2(5)6/h1-11H,12-17H2;(H,3,4)(H,5,6)
InChIKeyCHYXVKJKVJLWOY-UHFFFAOYSA-N
MW474.48 g/mol
LogP1.58
Rot. Bonds4

About 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium

2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (PubChem CID 45133764) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
PubChem CID45133764
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESFC(F)(F)c1ccccc1C[NH+]1CCN(Cc2cccc3ccccc23)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-11-4-2-7-20(22)17-28-14-12-27(13-15-28)16-19-9-5-8-18-6-1-3-10-21(18)19;3-1(4)2(5)6/h1-11H,12-17H2;(H,3,4)(H,5,6)
InChIKeyCHYXVKJKVJLWOY-UHFFFAOYSA-N
XLogP1.58
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534704
1-benzyl-N-[[2-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534710
N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534720
3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 44535015
1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536496
Piperidine, 4-(1-naphthalenyl)-, 2,2,2-trifluoroacetate (1:1)
CID 57404445
(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid
CID 71452679
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
1-[(2-Fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2874133

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The IUPAC name of 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (CID 45133764) is 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is FC(F)(F)c1ccccc1C[NH+]1CCN(Cc2cccc3ccccc23)CC1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The InChIKey is CHYXVKJKVJLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2.C2H2O4/c24-23(25,26)22-11-4-2-7-20(22)17-28-14-12-27(13-15-28)16-19-9-5-8-18-6-1-3-10-21(18)19;3-1(4)2(5)6/h1-11H,12-17H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium has a molecular weight of 474.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;1-(naphthalen-1-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is sourced from PubChem (CID 45133764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).