N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

C20H24F3N5O — CID 110960663

IUPACN'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24F3N5O/c1-24-19(28-11-9-27(10-12-28)17-5-3-2-4-6-17)26-14-16-7-8-18(25-13-16)29-15-20(21,22)23/h2-8,13H,9-12,14-15H2,1H3,(H,24,26)
InChIKeyZGMHQJJIUNDRHF-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.92
Rot. Bonds5

About N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (PubChem CID 110960663) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
PubChem CID110960663
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24F3N5O/c1-24-19(28-11-9-27(10-12-28)17-5-3-2-4-6-17)26-14-16-7-8-18(25-13-16)29-15-20(21,22)23/h2-8,13H,9-12,14-15H2,1H3,(H,24,26)
InChIKeyZGMHQJJIUNDRHF-UHFFFAOYSA-N
XLogP2.92
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111220816
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378308
N',3,5-trimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154600
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983367
4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165810
4-(4-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111242245
N'-methyl-3-morpholin-4-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725876
N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109481092
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111740624
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (CID 110960663) is N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ZGMHQJJIUNDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-24-19(28-11-9-27(10-12-28)17-5-3-2-4-6-17)26-14-16-7-8-18(25-13-16)29-15-20(21,22)23/h2-8,13H,9-12,14-15H2,1H3,(H,24,26).
What are the key properties of N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide has a molecular weight of 407.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110960663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).