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

C28H35F3N3O2- — CID 87769312

IUPACN-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
SMILESCCCCCCCCCCCc1nc(-c2ccc(CN([O-])Cc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C28H35F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(33-36-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19H,2-11,20-21H2,1H3/q-1
InChIKeyONJPCRFYBMNYIC-UHFFFAOYSA-N
MW502.60 g/mol
LogP8.33
Rot. Bonds15

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

N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine (PubChem CID 87769312) has the molecular formula C28H35F3N3O2- and a molecular weight of 502.60 g/mol. Its IUPAC name is N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
PubChem CID87769312
Molecular FormulaC28H35F3N3O2-
Molecular Weight502.60 g/mol
Exact Mass502.27
IUPAC NameN-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine
SMILESCCCCCCCCCCCc1nc(-c2ccc(CN([O-])Cc3ccc(C(F)(F)F)cc3)cc2)no1
InChIInChI=1S/C28H35F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(33-36-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19H,2-11,20-21H2,1H3/q-1
InChIKeyONJPCRFYBMNYIC-UHFFFAOYSA-N
XLogP8.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate
CID 162568199
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456

Frequently Asked Questions

What is the IUPAC name of N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine?
The IUPAC name of N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine (CID 87769312) is N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine.
What is the SMILES notation for N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine?
The canonical SMILES for N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine is CCCCCCCCCCCc1nc(-c2ccc(CN([O-])Cc3ccc(C(F)(F)F)cc3)cc2)no1.
What is the InChIKey of N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine?
The InChIKey is ONJPCRFYBMNYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-26-32-27(33-36-26)24-16-12-22(13-17-24)20-34(35)21-23-14-18-25(19-15-23)28(29,30)31/h12-19H,2-11,20-21H2,1H3/q-1.
What are the key properties of N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine?
N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine has a molecular weight of 502.60 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-oxido-N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methanamine is sourced from PubChem (CID 87769312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).