N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H27F4N5O — CID 109376859

IUPACN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H27F4N5O/c1-3-26-20(30-12-10-29(11-13-30)15(2)21(23,24)25)27-9-8-18-14-31-19(28-18)16-4-6-17(22)7-5-16/h4-7,14-15H,3,8-13H2,1-2H3,(H,26,27)
InChIKeyLLWNNXJKKCEJEU-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.56
Rot. Bonds6

About N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376859) has the molecular formula C21H27F4N5O and a molecular weight of 441.47 g/mol. Its IUPAC name is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376859
Molecular FormulaC21H27F4N5O
Molecular Weight441.47 g/mol
Exact Mass441.22
IUPAC NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H27F4N5O/c1-3-26-20(30-12-10-29(11-13-30)15(2)21(23,24)25)27-9-8-18-14-31-19(28-18)16-4-6-17(22)7-5-16/h4-7,14-15H,3,8-13H2,1-2H3,(H,26,27)
InChIKeyLLWNNXJKKCEJEU-UHFFFAOYSA-N
XLogP3.56
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.56
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-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379088
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168361
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485144
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
N-ethyl-N'-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379084
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'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377215
N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377700

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376859) is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is LLWNNXJKKCEJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N5O/c1-3-26-20(30-12-10-29(11-13-30)15(2)21(23,24)25)27-9-8-18-14-31-19(28-18)16-4-6-17(22)7-5-16/h4-7,14-15H,3,8-13H2,1-2H3,(H,26,27).
What are the key properties of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 441.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).