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

C32H42F3N3O4 — CID 87302440

IUPACN-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
SMILESCCCCCCCCCCCc1noc(-c2cccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)c2)n1
InChIInChI=1S/C32H42F3N3O4/c1-3-5-6-7-8-9-10-11-12-21-29-36-31(41-37-29)26-19-15-17-25(22-26)23-38(40,42-30(39)16-4-2)24-27-18-13-14-20-28(27)32(33,34)35/h13-15,17-20,22H,3-12,16,21,23-24H2,1-2H3
InChIKeyWYXMUUUHXHSFGT-UHFFFAOYSA-N
MW589.70 g/mol
LogP9.10
Rot. Bonds18

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

N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide (PubChem CID 87302440) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide.

Molecular Properties

Compound NameN-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
PubChem CID87302440
Molecular FormulaC32H42F3N3O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC NameN-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
SMILESCCCCCCCCCCCc1noc(-c2cccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)c2)n1
InChIInChI=1S/C32H42F3N3O4/c1-3-5-6-7-8-9-10-11-12-21-29-36-31(41-37-29)26-19-15-17-25(22-26)23-38(40,42-30(39)16-4-2)24-27-18-13-14-20-28(27)32(33,34)35/h13-15,17-20,22H,3-12,16,21,23-24H2,1-2H3
InChIKeyWYXMUUUHXHSFGT-UHFFFAOYSA-N
XLogP9.10
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 59.10
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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Frequently Asked Questions

What is the IUPAC name of N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The IUPAC name of N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide (CID 87302440) is N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide.
What is the SMILES notation for N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The canonical SMILES for N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide is CCCCCCCCCCCc1noc(-c2cccc(C[N+]([O-])(Cc3ccccc3C(F)(F)F)OC(=O)CCC)c2)n1.
What is the InChIKey of N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
The InChIKey is WYXMUUUHXHSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N3O4/c1-3-5-6-7-8-9-10-11-12-21-29-36-31(41-37-29)26-19-15-17-25(22-26)23-38(40,42-30(39)16-4-2)24-27-18-13-14-20-28(27)32(33,34)35/h13-15,17-20,22H,3-12,16,21,23-24H2,1-2H3.
What are the key properties of N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide?
N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide has a molecular weight of 589.70 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butanoyloxy-N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide is sourced from PubChem (CID 87302440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).