N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide

C26H31FN4O — CID 18693346

IUPACN'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N2CCCCC2)on1
InChIInChI=1S/C26H31FN4O/c1-19(21-12-13-23(24(27)17-21)20-9-4-2-5-10-20)25-18-22(32-30-25)11-8-14-29-26(28)31-15-6-3-7-16-31/h2,4-5,9-10,12-13,17-19H,3,6-8,11,14-16H2,1H3,(H2,28,29)
InChIKeyQCTYWNKWCAYICK-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.37
Rot. Bonds7

About N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide

N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide (PubChem CID 18693346) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide
PubChem CID18693346
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC NameN'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N2CCCCC2)on1
InChIInChI=1S/C26H31FN4O/c1-19(21-12-13-23(24(27)17-21)20-9-4-2-5-10-20)25-18-22(32-30-25)11-8-14-29-26(28)31-15-6-3-7-16-31/h2,4-5,9-10,12-13,17-19H,3,6-8,11,14-16H2,1H3,(H2,28,29)
InChIKeyQCTYWNKWCAYICK-UHFFFAOYSA-N
XLogP5.37
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide (CID 18693346) is N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N2CCCCC2)on1.
What is the InChIKey of N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide?
The InChIKey is QCTYWNKWCAYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-19(21-12-13-23(24(27)17-21)20-9-4-2-5-10-20)25-18-22(32-30-25)11-8-14-29-26(28)31-15-6-3-7-16-31/h2,4-5,9-10,12-13,17-19H,3,6-8,11,14-16H2,1H3,(H2,28,29).
What are the key properties of N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide?
N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide has a molecular weight of 434.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 18693346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).