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

C24H27FN4O2 — CID 18693975

IUPACN'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1CO
InChIInChI=1S/C24H27FN4O2/c1-16(18-10-11-19(21(25)14-18)17-8-4-2-5-9-17)22-20(15-30)23(31-28-22)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14,16,30H,3,6-7,12-13,15H2,1H3,(H2,26,27)
InChIKeyZYWGALKFBIHLJZ-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.56
Rot. Bonds5

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

N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide (PubChem CID 18693975) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide
PubChem CID18693975
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1CO
InChIInChI=1S/C24H27FN4O2/c1-16(18-10-11-19(21(25)14-18)17-8-4-2-5-9-17)22-20(15-30)23(31-28-22)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14,16,30H,3,6-7,12-13,15H2,1H3,(H2,26,27)
InChIKeyZYWGALKFBIHLJZ-UHFFFAOYSA-N
XLogP4.56
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The IUPAC name of N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide (CID 18693975) is N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1CO.
What is the InChIKey of N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The InChIKey is ZYWGALKFBIHLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16(18-10-11-19(21(25)14-18)17-8-4-2-5-9-17)22-20(15-30)23(31-28-22)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14,16,30H,3,6-7,12-13,15H2,1H3,(H2,26,27).
What are the key properties of N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide has a molecular weight of 422.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 18693975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).