N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide

C26H29FN4O — CID 70081157

IUPACN'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide
SMILESCC(=Cc1cc(C/N=C(\N)N2CCCCC2)no1)Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H29FN4O/c1-19(14-20-10-11-24(25(27)16-20)21-8-4-2-5-9-21)15-23-17-22(30-32-23)18-29-26(28)31-12-6-3-7-13-31/h2,4-5,8-11,15-17H,3,6-7,12-14,18H2,1H3,(H2,28,29)
InChIKeyHOLAARZTZOHUOY-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.43
Rot. Bonds6

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

N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 70081157) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID70081157
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC NameN'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide
SMILESCC(=Cc1cc(C/N=C(\N)N2CCCCC2)no1)Cc1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H29FN4O/c1-19(14-20-10-11-24(25(27)16-20)21-8-4-2-5-9-21)15-23-17-22(30-32-23)18-29-26(28)31-12-6-3-7-13-31/h2,4-5,8-11,15-17H,3,6-7,12-14,18H2,1H3,(H2,28,29)
InChIKeyHOLAARZTZOHUOY-UHFFFAOYSA-N
XLogP5.43
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide (CID 70081157) is N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide is CC(=Cc1cc(C/N=C(\N)N2CCCCC2)no1)Cc1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is HOLAARZTZOHUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-19(14-20-10-11-24(25(27)16-20)21-8-4-2-5-9-21)15-23-17-22(30-32-23)18-29-26(28)31-12-6-3-7-13-31/h2,4-5,8-11,15-17H,3,6-7,12-14,18H2,1H3,(H2,28,29).
What are the key properties of N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide?
N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 432.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[3-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 70081157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).