2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide

C22H25F3N4O2 — CID 45211424

IUPAC2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCc1cccnc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)18-7-1-4-17(12-18)15-29-11-10-28-21(31)19(29)13-20(30)27-9-3-6-16-5-2-8-26-14-16/h1-2,4-5,7-8,12,14,19H,3,6,9-11,13,15H2,(H,27,30)(H,28,31)
InChIKeyLRGKTHPEYJHBSL-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.54
Rot. Bonds8

About 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide

2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide (PubChem CID 45211424) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
PubChem CID45211424
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCc1cccnc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)18-7-1-4-17(12-18)15-29-11-10-28-21(31)19(29)13-20(30)27-9-3-6-16-5-2-8-26-14-16/h1-2,4-5,7-8,12,14,19H,3,6,9-11,13,15H2,(H,27,30)(H,28,31)
InChIKeyLRGKTHPEYJHBSL-UHFFFAOYSA-N
XLogP2.54
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-2-[(2S)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 95715738
N-(2-methoxyethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 56888571
2-[(2R)-3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[3-(2H-tetrazol-5-yl)propyl]acetamide
CID 95729260
N-(1H-imidazol-2-ylmethyl)-2-[(2S)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 95724971
2-[(2R)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95726046
2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 45243840
2-[(2R)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 42457515
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45241040
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide?
The IUPAC name of 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide (CID 45211424) is 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide.
What is the SMILES notation for 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide?
The canonical SMILES for 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide is O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCc1cccnc1.
What is the InChIKey of 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide?
The InChIKey is LRGKTHPEYJHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)18-7-1-4-17(12-18)15-29-11-10-28-21(31)19(29)13-20(30)27-9-3-6-16-5-2-8-26-14-16/h1-2,4-5,7-8,12,14,19H,3,6,9-11,13,15H2,(H,27,30)(H,28,31).
What are the key properties of 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide?
2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide has a molecular weight of 434.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide is sourced from PubChem (CID 45211424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).