N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C19H15F3N4O2 — CID 170546930

IUPACN'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESC=C(Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H15F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-12H,1,10H2,(H-,23,24,25,27)
InChIKeyQSDUAXAIYAIHPX-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.15
Rot. Bonds5

About N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546930) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546930
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC NameN'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESC=C(Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H15F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-12H,1,10H2,(H-,23,24,25,27)
InChIKeyQSDUAXAIYAIHPX-UHFFFAOYSA-N
XLogP3.15
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546930) is N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is C=C(Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is QSDUAXAIYAIHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-12H,1,10H2,(H-,23,24,25,27).
What are the key properties of N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 388.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-phenylprop-1-en-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).