N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C24H23F3N8O2 — CID 175957073

IUPACN'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(-c3cnn(C4CCNCC4)c3)nc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)18-2-1-3-19(10-18)31-23(36)32-22-15-34(33-37-22)13-16-4-5-21(29-11-16)17-12-30-35(14-17)20-6-8-28-9-7-20/h1-5,10-12,14-15,20,28H,6-9,13H2,(H-,31,32,33,36)
InChIKeyDPFIWIQZMORZJM-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.67
Rot. Bonds6

About N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175957073) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175957073
Molecular FormulaC24H23F3N8O2
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC NameN'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(-c3cnn(C4CCNCC4)c3)nc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)18-2-1-3-19(10-18)31-23(36)32-22-15-34(33-37-22)13-16-4-5-21(29-11-16)17-12-30-35(14-17)20-6-8-28-9-7-20/h1-5,10-12,14-15,20,28H,6-9,13H2,(H-,31,32,33,36)
InChIKeyDPFIWIQZMORZJM-UHFFFAOYSA-N
XLogP2.67
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175957073) is N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]C(=Nc1c[n+](Cc2ccc(-c3cnn(C4CCNCC4)c3)nc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is DPFIWIQZMORZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c25-24(26,27)18-2-1-3-19(10-18)31-23(36)32-22-15-34(33-37-22)13-16-4-5-21(29-11-16)17-12-30-35(14-17)20-6-8-28-9-7-20/h1-5,10-12,14-15,20,28H,6-9,13H2,(H-,31,32,33,36).
What are the key properties of N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 512.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).