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

C19H17F3N4O2 — CID 170546983

IUPACN'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESC[C@H](Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H17F3N4O2/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/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/t13-/m1/s1
InChIKeyPGKQTFPLIZHIIO-CYBMUJFWSA-N
MW390.37 g/mol
LogP3.24
Rot. Bonds5

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

N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546983) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546983
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESC[C@H](Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H17F3N4O2/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/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/t13-/m1/s1
InChIKeyPGKQTFPLIZHIIO-CYBMUJFWSA-N
XLogP3.24
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.24
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-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546983) is N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is C[C@H](Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is PGKQTFPLIZHIIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17F3N4O2/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/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/t13-/m1/s1.
What are the key properties of N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 390.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).