N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide

C28H36F3N3O2 — CID 87757597

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
SMILESCCCCCCCCCCCc1noc(-c2ccc(C[NH+]([O-])Cc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C28H36F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(36-33-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19,34H,2-11,20-21H2,1H3
InChIKeyLFGLICNOFWEJLO-UHFFFAOYSA-N
MW503.61 g/mol
LogP6.91
Rot. Bonds15

About N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide

N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide (PubChem CID 87757597) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
PubChem CID87757597
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
SMILESCCCCCCCCCCCc1noc(-c2ccc(C[NH+]([O-])Cc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C28H36F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(36-33-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19,34H,2-11,20-21H2,1H3
InChIKeyLFGLICNOFWEJLO-UHFFFAOYSA-N
XLogP6.91
TPSA66.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide (CID 87757597) is N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide is CCCCCCCCCCCc1noc(-c2ccc(C[NH+]([O-])Cc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The InChIKey is LFGLICNOFWEJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(36-33-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19,34H,2-11,20-21H2,1H3.
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide has a molecular weight of 503.61 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide is sourced from PubChem (CID 87757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).