N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C22H27F3IN7 — CID 111234094

IUPACN-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C22H26F3N7.HI/c1-2-26-21(27-10-9-20-29-28-19-8-3-4-11-32(19)20)31-14-12-30(13-15-31)18-7-5-6-17(16-18)22(23,24)25;/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,26,27);1H
InChIKeyMVRKFLPEDNXKQC-UHFFFAOYSA-N
MW573.41 g/mol
LogP3.70
Rot. Bonds5

About N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234094) has the molecular formula C22H27F3IN7 and a molecular weight of 573.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111234094
Molecular FormulaC22H27F3IN7
Molecular Weight573.41 g/mol
Exact Mass573.13
IUPAC NameN-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C22H26F3N7.HI/c1-2-26-21(27-10-9-20-29-28-19-8-3-4-11-32(19)20)31-14-12-30(13-15-31)18-7-5-6-17(16-18)22(23,24)25;/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,26,27);1H
InChIKeyMVRKFLPEDNXKQC-UHFFFAOYSA-N
XLogP3.70
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide 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

N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233986
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111206619
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111206620
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132556
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162578
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111357434

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234094) is N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MVRKFLPEDNXKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7.HI/c1-2-26-21(27-10-9-20-29-28-19-8-3-4-11-32(19)20)31-14-12-30(13-15-31)18-7-5-6-17(16-18)22(23,24)25;/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,26,27);1H.
What are the key properties of N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 573.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).