N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

C16H11F3IN5O2 — CID 170547001

IUPACN'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(I)cc2)no1)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3IN5O2/c17-16(18,19)11-5-13(7-21-6-11)22-15(26)23-14-9-25(24-27-14)8-10-1-3-12(20)4-2-10/h1-7,9H,8H2,(H-,22,23,24,26)
InChIKeyPVGHUEBOYCAWDS-UHFFFAOYSA-N
MW489.20 g/mol
LogP2.49
Rot. Bonds4

About N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 170547001) has the molecular formula C16H11F3IN5O2 and a molecular weight of 489.20 g/mol. Its IUPAC name is N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
PubChem CID170547001
Molecular FormulaC16H11F3IN5O2
Molecular Weight489.20 g/mol
Exact Mass488.99
IUPAC NameN'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(I)cc2)no1)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3IN5O2/c17-16(18,19)11-5-13(7-21-6-11)22-15(26)23-14-9-25(24-27-14)8-10-1-3-12(20)4-2-10/h1-7,9H,8H2,(H-,22,23,24,26)
InChIKeyPVGHUEBOYCAWDS-UHFFFAOYSA-N
XLogP2.49
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.20
LogP ≤ 52.49
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': 'iodine', '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-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 170547001) is N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is [O-]/C(=N\c1c[n+](Cc2ccc(I)cc2)no1)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is PVGHUEBOYCAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3IN5O2/c17-16(18,19)11-5-13(7-21-6-11)22-15(26)23-14-9-25(24-27-14)8-10-1-3-12(20)4-2-10/h1-7,9H,8H2,(H-,22,23,24,26).
What are the key properties of N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 489.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 170547001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).