N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine

C28H33FN4O — CID 18693489

IUPACN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCCCC2)N2CCCCC2)on1
InChIInChI=1S/C28H33FN4O/c1-21(23-13-14-24(25(29)19-23)22-11-5-2-6-12-22)26-20-27(34-31-26)30-28(32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2,5-6,11-14,19-21H,3-4,7-10,15-18H2,1H3
InChIKeyGLMIQGFJQLWSRD-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.59
Rot. Bonds4

About N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine

N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine (PubChem CID 18693489) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine.

Molecular Properties

Compound NameN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine
PubChem CID18693489
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC NameN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCCCC2)N2CCCCC2)on1
InChIInChI=1S/C28H33FN4O/c1-21(23-13-14-24(25(29)19-23)22-11-5-2-6-12-22)26-20-27(34-31-26)30-28(32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2,5-6,11-14,19-21H,3-4,7-10,15-18H2,1H3
InChIKeyGLMIQGFJQLWSRD-UHFFFAOYSA-N
XLogP6.59
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
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-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine?
The IUPAC name of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine (CID 18693489) is N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine.
What is the SMILES notation for N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine?
The canonical SMILES for N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCCCC2)N2CCCCC2)on1.
What is the InChIKey of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine?
The InChIKey is GLMIQGFJQLWSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O/c1-21(23-13-14-24(25(29)19-23)22-11-5-2-6-12-22)26-20-27(34-31-26)30-28(32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2,5-6,11-14,19-21H,3-4,7-10,15-18H2,1H3.
What are the key properties of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine?
N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine has a molecular weight of 460.60 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine is sourced from PubChem (CID 18693489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).