5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine

C17H11F6N5O2 — CID 130184471

IUPAC5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine
SMILES[H]/N=C(/n1cc(-c2ccc(OC(F)(F)F)c(-c3nc(C)no3)c2)cc/c1=N\[H])C(F)(F)F
InChIInChI=1S/C17H11F6N5O2/c1-8-26-14(30-27-8)11-6-9(2-4-12(11)29-17(21,22)23)10-3-5-13(24)28(7-10)15(25)16(18,19)20/h2-7,24-25H,1H3/b24-13+,25-15+
InChIKeyPHNSXJUHXDZYCQ-SMEUBIMOSA-N
MW431.30 g/mol
LogP4.28
Rot. Bonds3

About 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine

5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine (PubChem CID 130184471) has the molecular formula C17H11F6N5O2 and a molecular weight of 431.30 g/mol. Its IUPAC name is 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine.

Molecular Properties

Compound Name5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine
PubChem CID130184471
Molecular FormulaC17H11F6N5O2
Molecular Weight431.30 g/mol
Exact Mass431.08
IUPAC Name5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine
SMILES[H]/N=C(/n1cc(-c2ccc(OC(F)(F)F)c(-c3nc(C)no3)c2)cc/c1=N\[H])C(F)(F)F
InChIInChI=1S/C17H11F6N5O2/c1-8-26-14(30-27-8)11-6-9(2-4-12(11)29-17(21,22)23)10-3-5-13(24)28(7-10)15(25)16(18,19)20/h2-7,24-25H,1H3/b24-13+,25-15+
InChIKeyPHNSXJUHXDZYCQ-SMEUBIMOSA-N
XLogP4.28
TPSA100.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine 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 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine?
The IUPAC name of 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine (CID 130184471) is 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine.
What is the SMILES notation for 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine?
The canonical SMILES for 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine is [H]/N=C(/n1cc(-c2ccc(OC(F)(F)F)c(-c3nc(C)no3)c2)cc/c1=N\[H])C(F)(F)F.
What is the InChIKey of 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine?
The InChIKey is PHNSXJUHXDZYCQ-SMEUBIMOSA-N. The full InChI is InChI=1S/C17H11F6N5O2/c1-8-26-14(30-27-8)11-6-9(2-4-12(11)29-17(21,22)23)10-3-5-13(24)28(7-10)15(25)16(18,19)20/h2-7,24-25H,1H3/b24-13+,25-15+.
What are the key properties of 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine?
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine has a molecular weight of 431.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethanimidoyl)pyridin-2-imine is sourced from PubChem (CID 130184471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).