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

C28H34F3N5O — CID 45278686

IUPACN-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(-n2cccn2)c1
InChIInChI=1S/C28H34F3N5O/c1-21(2)13-23-14-24(17-26(16-23)36-8-4-7-33-36)18-32-27(37)20-35-11-9-34(10-12-35)19-22-5-3-6-25(15-22)28(29,30)31/h3-8,14-17,21H,9-13,18-20H2,1-2H3,(H,32,37)
InChIKeyKTOYDEMIYDQYGW-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.52
Rot. Bonds9

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

N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 45278686) has the molecular formula C28H34F3N5O and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID45278686
Molecular FormulaC28H34F3N5O
Molecular Weight513.61 g/mol
Exact Mass513.27
IUPAC NameN-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(-n2cccn2)c1
InChIInChI=1S/C28H34F3N5O/c1-21(2)13-23-14-24(17-26(16-23)36-8-4-7-33-36)18-32-27(37)20-35-11-9-34(10-12-35)19-22-5-3-6-25(15-22)28(29,30)31/h3-8,14-17,21H,9-13,18-20H2,1-2H3,(H,32,37)
InChIKeyKTOYDEMIYDQYGW-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 45278686) is N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(-n2cccn2)c1.
What is the InChIKey of N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is KTOYDEMIYDQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O/c1-21(2)13-23-14-24(17-26(16-23)36-8-4-7-33-36)18-32-27(37)20-35-11-9-34(10-12-35)19-22-5-3-6-25(15-22)28(29,30)31/h3-8,14-17,21H,9-13,18-20H2,1-2H3,(H,32,37).
What are the key properties of N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(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-[[3-(2-methylpropyl)-5-pyrazol-1-ylphenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 45278686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).