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

C28H36F3N3O — CID 67187456

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C28H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-26-33-27(35-34-26)24-16-12-22(13-17-24)20-32-21-23-14-18-25(19-15-23)28(29,30)31/h12-19,32H,2-11,20-21H2,1H3
InChIKeyACFLIVJUNLXCAJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP8.12
Rot. Bonds15

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

N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine (PubChem CID 67187456) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
PubChem CID67187456
Molecular FormulaC28H36F3N3O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C28H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-26-33-27(35-34-26)24-16-12-22(13-17-24)20-32-21-23-14-18-25(19-15-23)28(29,30)31/h12-19,32H,2-11,20-21H2,1H3
InChIKeyACFLIVJUNLXCAJ-UHFFFAOYSA-N
XLogP8.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine (CID 67187456) is N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine is CCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(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?
The InChIKey is ACFLIVJUNLXCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O/c1-2-3-4-5-6-7-8-9-10-11-26-33-27(35-34-26)24-16-12-22(13-17-24)20-32-21-23-14-18-25(19-15-23)28(29,30)31/h12-19,32H,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?
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine has a molecular weight of 487.61 g/mol, XLogP of 8.12, 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 is sourced from PubChem (CID 67187456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).