N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

C28H34F3N5O — CID 45278687

IUPACN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H34F3N5O/c1-21(2)16-26-17-24(33-36(26)25-6-4-3-5-7-25)18-32-27(37)20-35-14-12-34(13-15-35)19-22-8-10-23(11-9-22)28(29,30)31/h3-11,17,21H,12-16,18-20H2,1-2H3,(H,32,37)
InChIKeyOXHXSOJZAIZSFE-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.52
Rot. Bonds9

About N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 45278687) has the molecular formula C28H34F3N5O and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID45278687
Molecular FormulaC28H34F3N5O
Molecular Weight513.61 g/mol
Exact Mass513.27
IUPAC NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H34F3N5O/c1-21(2)16-26-17-24(33-36(26)25-6-4-3-5-7-25)18-32-27(37)20-35-14-12-34(13-15-35)19-22-8-10-23(11-9-22)28(29,30)31/h3-11,17,21H,12-16,18-20H2,1-2H3,(H,32,37)
InChIKeyOXHXSOJZAIZSFE-UHFFFAOYSA-N
XLogP4.52
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278519
2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 71585875
2-(4-phenylpiperazin-1-yl)-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278849
N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131595
N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131579
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 71585878
N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131581
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
(1S,5R)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 155813550
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
CID 56642289
N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278686
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-1-phenylmethanesulfonamide
CID 118512852

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 45278687) is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1.
What is the InChIKey of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is OXHXSOJZAIZSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O/c1-21(2)16-26-17-24(33-36(26)25-6-4-3-5-7-25)18-32-27(37)20-35-14-12-34(13-15-35)19-22-8-10-23(11-9-22)28(29,30)31/h3-11,17,21H,12-16,18-20H2,1-2H3,(H,32,37).
What are the key properties of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 513.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 45278687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).