N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate

C16H11BrF3N5O2 — CID 176887260

IUPACN'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(Br)cc2)no1)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N5O2/c17-11-3-1-10(2-4-11)8-25-9-14(27-24-25)23-15(26)22-12-5-6-21-13(7-12)16(18,19)20/h1-7,9H,8H2,(H-,21,22,23,24,26)
InChIKeyJANPGPSFCAZYPI-UHFFFAOYSA-N
MW442.20 g/mol
LogP2.65
Rot. Bonds4

About N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate

N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (PubChem CID 176887260) has the molecular formula C16H11BrF3N5O2 and a molecular weight of 442.20 g/mol. Its IUPAC name is N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
PubChem CID176887260
Molecular FormulaC16H11BrF3N5O2
Molecular Weight442.20 g/mol
Exact Mass441.00
IUPAC NameN'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(Br)cc2)no1)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N5O2/c17-11-3-1-10(2-4-11)8-25-9-14(27-24-25)23-15(26)22-12-5-6-21-13(7-12)16(18,19)20/h1-7,9H,8H2,(H-,21,22,23,24,26)
InChIKeyJANPGPSFCAZYPI-UHFFFAOYSA-N
XLogP2.65
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.20
LogP ≤ 52.65
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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Related Compounds

N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 177043751
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 170547001
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 72583120
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-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
CID 176881979
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956914
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (CID 176887260) is N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is [O-]/C(=N\c1c[n+](Cc2ccc(Br)cc2)no1)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The InChIKey is JANPGPSFCAZYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O2/c17-11-3-1-10(2-4-11)8-25-9-14(27-24-25)23-15(26)22-12-5-6-21-13(7-12)16(18,19)20/h1-7,9H,8H2,(H-,21,22,23,24,26).
What are the key properties of N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate has a molecular weight of 442.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is sourced from PubChem (CID 176887260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).