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

C20H19F3N4O3 — CID 175956926

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCOc1cc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O3/c1-13(8-14-6-4-3-5-7-14)27-12-18(30-26-27)25-19(28)24-16-9-15(20(21,22)23)10-17(11-16)29-2/h3-7,9-13H,8H2,1-2H3,(H-,24,25,26,28)
InChIKeyZAWPWWJKIUCEFF-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.25
Rot. Bonds6

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 175956926) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID175956926
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCOc1cc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O3/c1-13(8-14-6-4-3-5-7-14)27-12-18(30-26-27)25-19(28)24-16-9-15(20(21,22)23)10-17(11-16)29-2/h3-7,9-13H,8H2,1-2H3,(H-,24,25,26,28)
InChIKeyZAWPWWJKIUCEFF-UHFFFAOYSA-N
XLogP3.25
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 175956926) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is COc1cc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is ZAWPWWJKIUCEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-13(8-14-6-4-3-5-7-14)27-12-18(30-26-27)25-19(28)24-16-9-15(20(21,22)23)10-17(11-16)29-2/h3-7,9-13H,8H2,1-2H3,(H-,24,25,26,28).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 420.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 175956926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).