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

C29H36F3N3O4 — CID 87302184

IUPACN-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide
SMILESCCCCCCCCc1noc(-c2ccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)cc2)n1
InChIInChI=1S/C29H36F3N3O4/c1-3-5-6-7-8-9-15-26-33-28(38-34-26)23-18-16-22(17-19-23)20-35(37,39-27(36)12-4-2)21-24-13-10-11-14-25(24)29(30,31)32/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3
InChIKeyKPCKMIYRDXXLMM-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.93
Rot. Bonds15

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

N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide (PubChem CID 87302184) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide.

Molecular Properties

Compound NameN-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide
PubChem CID87302184
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC NameN-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide
SMILESCCCCCCCCc1noc(-c2ccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)cc2)n1
InChIInChI=1S/C29H36F3N3O4/c1-3-5-6-7-8-9-15-26-33-28(38-34-26)23-18-16-22(17-19-23)20-35(37,39-27(36)12-4-2)21-24-13-10-11-14-25(24)29(30,31)32/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3
InChIKeyKPCKMIYRDXXLMM-UHFFFAOYSA-N
XLogP7.93
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87302440
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 123521284
[[3-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91182563
ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
CID 67187110
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 91167948
2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67186858
2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185760

Frequently Asked Questions

What is the IUPAC name of N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide?
The IUPAC name of N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide (CID 87302184) is N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide.
What is the SMILES notation for N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide?
The canonical SMILES for N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide is CCCCCCCCc1noc(-c2ccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)cc2)n1.
What is the InChIKey of N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide?
The InChIKey is KPCKMIYRDXXLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-3-5-6-7-8-9-15-26-33-28(38-34-26)23-18-16-22(17-19-23)20-35(37,39-27(36)12-4-2)21-24-13-10-11-14-25(24)29(30,31)32/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3.
What are the key properties of N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide?
N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide has a molecular weight of 547.62 g/mol, XLogP of 7.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide is sourced from PubChem (CID 87302184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).