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

C20H23F3N6O2 — CID 111092202

IUPAC2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)31-16-6-4-15(5-7-16)27-19(24)26-10-8-18(30)29-13-11-28(12-14-29)17-3-1-2-9-25-17/h1-7,9H,8,10-14H2,(H3,24,26,27)
InChIKeyILUSSQZFHUNGQM-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.45
Rot. Bonds6

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

2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111092202) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111092202
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)31-16-6-4-15(5-7-16)27-19(24)26-10-8-18(30)29-13-11-28(12-14-29)17-3-1-2-9-25-17/h1-7,9H,8,10-14H2,(H3,24,26,27)
InChIKeyILUSSQZFHUNGQM-UHFFFAOYSA-N
XLogP2.45
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164
1-(3-chloro-4-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092217
2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927943
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111095879
1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092227
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
4-(4-fluorophenyl)-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111092220
N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092213
1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 15981103

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111092202) is 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is ILUSSQZFHUNGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)31-16-6-4-15(5-7-16)27-19(24)26-10-8-18(30)29-13-11-28(12-14-29)17-3-1-2-9-25-17/h1-7,9H,8,10-14H2,(H3,24,26,27).
What are the key properties of 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 436.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111092202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).