N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

C17H13BrF3N5O2 — CID 170546938

IUPACN'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESC[C@@H](c1ccc(Br)cc1)[n+]1cc(/N=C(\[O-])Nc2cncc(C(F)(F)F)c2)on1
InChIInChI=1S/C17H13BrF3N5O2/c1-10(11-2-4-13(18)5-3-11)26-9-15(28-25-26)24-16(27)23-14-6-12(7-22-8-14)17(19,20)21/h2-10H,1H3,(H-,23,24,25,27)/t10-/m0/s1
InChIKeyACDUHTDTBCDRFS-JTQLQIEISA-N
MW456.22 g/mol
LogP3.21
Rot. Bonds4

About N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 170546938) has the molecular formula C17H13BrF3N5O2 and a molecular weight of 456.22 g/mol. Its IUPAC name is N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
PubChem CID170546938
Molecular FormulaC17H13BrF3N5O2
Molecular Weight456.22 g/mol
Exact Mass455.02
IUPAC NameN'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESC[C@@H](c1ccc(Br)cc1)[n+]1cc(/N=C(\[O-])Nc2cncc(C(F)(F)F)c2)on1
InChIInChI=1S/C17H13BrF3N5O2/c1-10(11-2-4-13(18)5-3-11)26-9-15(28-25-26)24-16(27)23-14-6-12(7-22-8-14)17(19,20)21/h2-10H,1H3,(H-,23,24,25,27)/t10-/m0/s1
InChIKeyACDUHTDTBCDRFS-JTQLQIEISA-N
XLogP3.21
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 53.21
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-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 170546938) is N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is C[C@@H](c1ccc(Br)cc1)[n+]1cc(/N=C(\[O-])Nc2cncc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is ACDUHTDTBCDRFS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13BrF3N5O2/c1-10(11-2-4-13(18)5-3-11)26-9-15(28-25-26)24-16(27)23-14-6-12(7-22-8-14)17(19,20)21/h2-10H,1H3,(H-,23,24,25,27)/t10-/m0/s1.
What are the key properties of N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 456.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1S)-1-(4-bromophenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 170546938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).