N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

C20H24F3N5O3 — CID 111168163

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-2-24-19(26-13-15-5-3-7-25-17(15)31-14-20(21,22)23)28-10-8-27(9-11-28)18(29)16-6-4-12-30-16/h3-7,12H,2,8-11,13-14H2,1H3,(H,24,26)
InChIKeyQPLDUWVHOCCJDX-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.54
Rot. Bonds6

About N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (PubChem CID 111168163) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
PubChem CID111168163
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H24F3N5O3/c1-2-24-19(26-13-15-5-3-7-25-17(15)31-14-20(21,22)23)28-10-8-27(9-11-28)18(29)16-6-4-12-30-16/h3-7,12H,2,8-11,13-14H2,1H3,(H,24,26)
InChIKeyQPLDUWVHOCCJDX-UHFFFAOYSA-N
XLogP2.54
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.54
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'}

Analyze N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide 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-ethyl-4-(furan-2-carbonyl)-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166730
N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168324
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
N-ethyl-4-(furan-2-carbonyl)-N'-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168126
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168524
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide (CID 111168163) is N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccnc1OCC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
The InChIKey is QPLDUWVHOCCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-2-24-19(26-13-15-5-3-7-25-17(15)31-14-20(21,22)23)28-10-8-27(9-11-28)18(29)16-6-4-12-30-16/h3-7,12H,2,8-11,13-14H2,1H3,(H,24,26).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide has a molecular weight of 439.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).