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

C25H30F3N3O — CID 67187973

IUPAC1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCCCCCc1noc(-c2ccc(CNCc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C25H30F3N3O/c1-2-3-4-5-6-7-12-23-30-24(32-31-23)20-15-13-19(14-16-20)17-29-18-21-10-8-9-11-22(21)25(26,27)28/h8-11,13-16,29H,2-7,12,17-18H2,1H3
InChIKeyRSPYXPSTTOVCAB-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.95
Rot. Bonds12

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

1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 67187973) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID67187973
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCCCCCc1noc(-c2ccc(CNCc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C25H30F3N3O/c1-2-3-4-5-6-7-12-23-30-24(32-31-23)20-15-13-19(14-16-20)17-29-18-21-10-8-9-11-22(21)25(26,27)28/h8-11,13-16,29H,2-7,12,17-18H2,1H3
InChIKeyRSPYXPSTTOVCAB-UHFFFAOYSA-N
XLogP6.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine (CID 67187973) is 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine is CCCCCCCCc1noc(-c2ccc(CNCc3ccccc3C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is RSPYXPSTTOVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-2-3-4-5-6-7-12-23-30-24(32-31-23)20-15-13-19(14-16-20)17-29-18-21-10-8-9-11-22(21)25(26,27)28/h8-11,13-16,29H,2-7,12,17-18H2,1H3.
What are the key properties of 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine?
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 445.53 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 67187973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).