N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C25H29F3N4O5 — CID 175752167

IUPACN-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(CN2CCN(C(=O)CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3.C2HF3O2/c28-22(15-24-21-14-20(21)18-4-2-1-3-5-18)27-12-10-26(11-13-27)16-17-6-8-19(9-7-17)23(29)25-30;3-2(4,5)1(6)7/h1-9,20-21,24,30H,10-16H2,(H,25,29);(H,6,7)
InChIKeyPMLAVGWQPCWMJH-UHFFFAOYSA-N
MW522.52 g/mol
LogP2.23
Rot. Bonds7

About N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175752167) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID175752167
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC NameN-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(CN2CCN(C(=O)CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3.C2HF3O2/c28-22(15-24-21-14-20(21)18-4-2-1-3-5-18)27-12-10-26(11-13-27)16-17-6-8-19(9-7-17)23(29)25-30;3-2(4,5)1(6)7/h1-9,20-21,24,30H,10-16H2,(H,25,29);(H,6,7)
InChIKeyPMLAVGWQPCWMJH-UHFFFAOYSA-N
XLogP2.23
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 153322681
1-(4-ethylpiperazin-1-yl)-2-[(2-phenylcyclopropyl)amino]ethanone
CID 66978917
N-hydroxy-4-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]pyrazol-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 175752265
2-[(2-phenylcyclopropyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 66978926
N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175752354
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
N-hydroxy-4-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide
CID 162640822
N-tert-butylsulfonyl-4-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzamide
CID 129098249
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 175752167) is N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NO)c1ccc(CN2CCN(C(=O)CNC3CC3c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PMLAVGWQPCWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C2HF3O2/c28-22(15-24-21-14-20(21)18-4-2-1-3-5-18)27-12-10-26(11-13-27)16-17-6-8-19(9-7-17)23(29)25-30;3-2(4,5)1(6)7/h1-9,20-21,24,30H,10-16H2,(H,25,29);(H,6,7).
What are the key properties of N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).