N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate

C17H12ClF3N4O2 — CID 175956962

IUPACN'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1on[n+](Cc2ccccc2)c1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O2/c18-14-15(27-24-25(14)10-11-5-2-1-3-6-11)23-16(26)22-13-8-4-7-12(9-13)17(19,20)21/h1-9H,10H2,(H-,22,23,24,26)
InChIKeyPETUHECEWHWOMC-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.14
Rot. Bonds4

About N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175956962) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175956962
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC NameN'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1on[n+](Cc2ccccc2)c1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N4O2/c18-14-15(27-24-25(14)10-11-5-2-1-3-6-11)23-16(26)22-13-8-4-7-12(9-13)17(19,20)21/h1-9H,10H2,(H-,22,23,24,26)
InChIKeyPETUHECEWHWOMC-UHFFFAOYSA-N
XLogP3.14
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.14
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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Related Compounds

N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
N'-[3-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N'-[3-(2,3-dihydro-1H-inden-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547063
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N'-[3-[[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547092
N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175968095
N'-[3-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175956962) is N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]C(=Nc1on[n+](Cc2ccccc2)c1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is PETUHECEWHWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-14-15(27-24-25(14)10-11-5-2-1-3-6-11)23-16(26)22-13-8-4-7-12(9-13)17(19,20)21/h1-9H,10H2,(H-,22,23,24,26).
What are the key properties of N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 396.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175956962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).