1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate

C15H23F3N6O5 — CID 44561659

IUPAC1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
SMILESCc1c(CNC(c2cnc[nH]2)C2CCNCC2)no[n+]1[O-].O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N6O2.C2HF3O2.H2O/c1-9-11(18-21-19(9)20)7-16-13(12-6-15-8-17-12)10-2-4-14-5-3-10;3-2(4,5)1(6)7;/h6,8,10,13-14,16H,2-5,7H2,1H3,(H,15,17);(H,6,7);1H2
InChIKeyVGRCITQRYMKKHB-UHFFFAOYSA-N
MW424.38 g/mol
LogP-0.02
Rot. Bonds5

About 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate

1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 44561659) has the molecular formula C15H23F3N6O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
PubChem CID44561659
Molecular FormulaC15H23F3N6O5
Molecular Weight424.38 g/mol
Exact Mass424.17
IUPAC Name1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate
SMILESCc1c(CNC(c2cnc[nH]2)C2CCNCC2)no[n+]1[O-].O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N6O2.C2HF3O2.H2O/c1-9-11(18-21-19(9)20)7-16-13(12-6-15-8-17-12)10-2-4-14-5-3-10;3-2(4,5)1(6)7;/h6,8,10,13-14,16H,2-5,7H2,1H3,(H,15,17);(H,6,7);1H2
InChIKeyVGRCITQRYMKKHB-UHFFFAOYSA-N
XLogP-0.02
TPSA174.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate (CID 44561659) is 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate is Cc1c(CNC(c2cnc[nH]2)C2CCNCC2)no[n+]1[O-].O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is VGRCITQRYMKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2.C2HF3O2.H2O/c1-9-11(18-21-19(9)20)7-16-13(12-6-15-8-17-12)10-2-4-14-5-3-10;3-2(4,5)1(6)7;/h6,8,10,13-14,16H,2-5,7H2,1H3,(H,15,17);(H,6,7);1H2.
What are the key properties of 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate?
1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 424.38 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-1-piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 44561659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).