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

C22H17F3N6O2 — CID 170546953

IUPACN'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1
InChIInChI=1S/C22H17F3N6O2/c1-14-7-15(5-6-19(14)16-9-26-13-27-10-16)11-31-12-20(33-30-31)29-21(32)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,12-13H,11H2,1H3,(H-,28,29,30,32)
InChIKeyYOXFZUCFOHZHRY-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.25
Rot. Bonds5

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

N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546953) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546953
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1
InChIInChI=1S/C22H17F3N6O2/c1-14-7-15(5-6-19(14)16-9-26-13-27-10-16)11-31-12-20(33-30-31)29-21(32)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,12-13H,11H2,1H3,(H-,28,29,30,32)
InChIKeyYOXFZUCFOHZHRY-UHFFFAOYSA-N
XLogP3.25
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.25
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-[(3-methyl-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-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546953) is N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is Cc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1.
What is the InChIKey of N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is YOXFZUCFOHZHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-14-7-15(5-6-19(14)16-9-26-13-27-10-16)11-31-12-20(33-30-31)29-21(32)28-18-4-2-3-17(8-18)22(23,24)25/h2-10,12-13H,11H2,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 454.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-methyl-4-pyrimidin-5-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).