N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C23H31F3IN5O — CID 111234184

IUPACN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H30F3N5O.HI/c1-18-7-5-10-21(32)31(18)12-4-3-11-28-22(27-2)30-15-13-29(14-16-30)20-9-6-8-19(17-20)23(24,25)26;/h5-10,17H,3-4,11-16H2,1-2H3,(H,27,28);1H
InChIKeyBVODMYCSKMKZOQ-UHFFFAOYSA-N
MW577.43 g/mol
LogP3.97
Rot. Bonds6

About N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111234184) has the molecular formula C23H31F3IN5O and a molecular weight of 577.43 g/mol. Its IUPAC name is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111234184
Molecular FormulaC23H31F3IN5O
Molecular Weight577.43 g/mol
Exact Mass577.15
IUPAC NameN'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1c(C)cccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H30F3N5O.HI/c1-18-7-5-10-21(32)31(18)12-4-3-11-28-22(27-2)30-15-13-29(14-16-30)20-9-6-8-19(17-20)23(24,25)26;/h5-10,17H,3-4,11-16H2,1-2H3,(H,27,28);1H
InChIKeyBVODMYCSKMKZOQ-UHFFFAOYSA-N
XLogP3.97
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-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-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377576
4-(4-methoxyphenyl)-N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111243141
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111233902
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111233903
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512
N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111234104
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111234184) is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCn1c(C)cccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BVODMYCSKMKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O.HI/c1-18-7-5-10-21(32)31(18)12-4-3-11-28-22(27-2)30-15-13-29(14-16-30)20-9-6-8-19(17-20)23(24,25)26;/h5-10,17H,3-4,11-16H2,1-2H3,(H,27,28);1H.
What are the key properties of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111234184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).