N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C21H15F3N6O2 — CID 170546966

IUPACN'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)cc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)17-2-1-3-18(8-17)27-20(31)28-19-12-30(29-32-19)11-14-4-6-15(7-5-14)16-9-25-13-26-10-16/h1-10,12-13H,11H2,(H-,27,28,29,31)
InChIKeyOODZBJITTCTIDE-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.95
Rot. Bonds5

About N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546966) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546966
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC NameN'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)cc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)17-2-1-3-18(8-17)27-20(31)28-19-12-30(29-32-19)11-14-4-6-15(7-5-14)16-9-25-13-26-10-16/h1-10,12-13H,11H2,(H-,27,28,29,31)
InChIKeyOODZBJITTCTIDE-UHFFFAOYSA-N
XLogP2.95
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate 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 N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546966) is N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)cc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is OODZBJITTCTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)17-2-1-3-18(8-17)27-20(31)28-19-12-30(29-32-19)11-14-4-6-15(7-5-14)16-9-25-13-26-10-16/h1-10,12-13H,11H2,(H-,27,28,29,31).
What are the key properties of N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 440.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).