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

C26H31FN6O — CID 18693432

IUPACN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCNCC2)N2CCNCC2)on1
InChIInChI=1S/C26H31FN6O/c1-19(21-7-8-22(23(27)17-21)20-5-3-2-4-6-20)24-18-25(34-31-24)30-26(32-13-9-28-10-14-32)33-15-11-29-12-16-33/h2-8,17-19,28-29H,9-16H2,1H3
InChIKeyJHPDMFOPIGTCRY-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.43
Rot. Bonds4

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

N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine (PubChem CID 18693432) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine.

Molecular Properties

Compound NameN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine
PubChem CID18693432
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC NameN-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCNCC2)N2CCNCC2)on1
InChIInChI=1S/C26H31FN6O/c1-19(21-7-8-22(23(27)17-21)20-5-3-2-4-6-20)24-18-25(34-31-24)30-26(32-13-9-28-10-14-32)33-15-11-29-12-16-33/h2-8,17-19,28-29H,9-16H2,1H3
InChIKeyJHPDMFOPIGTCRY-UHFFFAOYSA-N
XLogP3.43
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(piperazin-1-yl)methanimine?
The IUPAC name of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine (CID 18693432) is N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-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(piperazin-1-yl)methanimine?
The canonical SMILES for N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N2CCNCC2)N2CCNCC2)on1.
What is the InChIKey of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine?
The InChIKey is JHPDMFOPIGTCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-19(21-7-8-22(23(27)17-21)20-5-3-2-4-6-20)24-18-25(34-31-24)30-26(32-13-9-28-10-14-32)33-15-11-29-12-16-33/h2-8,17-19,28-29H,9-16H2,1H3.
What are the key properties of N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine?
N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine has a molecular weight of 462.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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(piperazin-1-yl)methanimine is sourced from PubChem (CID 18693432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).