2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C22H27F3N6O — CID 111421143

IUPAC2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O/c1-26-21(29-16-17-5-7-18(8-6-17)22(23,24)25)28-11-9-20(32)31-14-12-30(13-15-31)19-4-2-3-10-27-19/h2-8,10H,9,11-16H2,1H3,(H2,26,28,29)
InChIKeyGRDBFAPCYIDLSL-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.50
Rot. Bonds6

About 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421143) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421143
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O/c1-26-21(29-16-17-5-7-18(8-6-17)22(23,24)25)28-11-9-20(32)31-14-12-30(13-15-31)19-4-2-3-10-27-19/h2-8,10H,9,11-16H2,1H3,(H2,26,28,29)
InChIKeyGRDBFAPCYIDLSL-UHFFFAOYSA-N
XLogP2.50
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233384
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111182746
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845287
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111624911
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325503
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676657
1-[(4-fluorophenyl)methyl]-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylguanidine
CID 111231401
2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127882
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111262927

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421143) is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is GRDBFAPCYIDLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-26-21(29-16-17-5-7-18(8-6-17)22(23,24)25)28-11-9-20(32)31-14-12-30(13-15-31)19-4-2-3-10-27-19/h2-8,10H,9,11-16H2,1H3,(H2,26,28,29).
What are the key properties of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 448.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).