N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline

C18H16F3N3O4 — CID 51252631

IUPACN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
SMILESCOc1ccc(-c2noc(CNc3ccc(OC(F)(F)F)cc3)n2)c(OC)c1
InChIInChI=1S/C18H16F3N3O4/c1-25-13-7-8-14(15(9-13)26-2)17-23-16(28-24-17)10-22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9,22H,10H2,1-2H3
InChIKeyJZWSRFWZKSULGO-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.26
Rot. Bonds7

About N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline (PubChem CID 51252631) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
PubChem CID51252631
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
SMILESCOc1ccc(-c2noc(CNc3ccc(OC(F)(F)F)cc3)n2)c(OC)c1
InChIInChI=1S/C18H16F3N3O4/c1-25-13-7-8-14(15(9-13)26-2)17-23-16(28-24-17)10-22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9,22H,10H2,1-2H3
InChIKeyJZWSRFWZKSULGO-UHFFFAOYSA-N
XLogP4.26
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-ethylaniline
CID 51202885
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915
4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
CID 51202901
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418029
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 55680184
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 154834769
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline (CID 51252631) is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline is COc1ccc(-c2noc(CNc3ccc(OC(F)(F)F)cc3)n2)c(OC)c1.
What is the InChIKey of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is JZWSRFWZKSULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-25-13-7-8-14(15(9-13)26-2)17-23-16(28-24-17)10-22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9,22H,10H2,1-2H3.
What are the key properties of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline?
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 395.34 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 51252631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).