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

C22H17F3N6O2 — CID 177043751

IUPACN'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILESCc1ncccc1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C22H17F3N6O2/c1-14-18(3-2-9-26-14)16-6-4-15(5-7-16)12-31-13-20(33-30-31)29-21(32)28-17-8-10-27-19(11-17)22(23,24)25/h2-11,13H,12H2,1H3,(H-,27,28,29,30,32)
InChIKeyLIJNBGOYSBZWFZ-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.25
Rot. Bonds5

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

N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (PubChem CID 177043751) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
PubChem CID177043751
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC NameN'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILESCc1ncccc1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C22H17F3N6O2/c1-14-18(3-2-9-26-14)16-6-4-15(5-7-16)12-31-13-20(33-30-31)29-21(32)28-17-8-10-27-19(11-17)22(23,24)25/h2-11,13H,12H2,1H3,(H-,27,28,29,30,32)
InChIKeyLIJNBGOYSBZWFZ-UHFFFAOYSA-N
XLogP3.25
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (CID 177043751) is N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is Cc1ncccc1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1.
What is the InChIKey of N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The InChIKey is LIJNBGOYSBZWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-14-18(3-2-9-26-14)16-6-4-15(5-7-16)12-31-13-20(33-30-31)29-21(32)28-17-8-10-27-19(11-17)22(23,24)25/h2-11,13H,12H2,1H3,(H-,27,28,29,30,32).
What are the key properties of N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate has a molecular weight of 454.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is sourced from PubChem (CID 177043751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).