N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C24H22F3N4O2+ — CID 123225403

IUPACN-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFC(F)(F)Oc1ccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)cc1
InChIInChI=1S/C24H22F3N4O2/c25-24(26,27)33-22-9-7-18(8-10-22)16-32-23-6-2-5-20(13-23)30(19-3-1-4-19)31-12-11-28-14-21(31)15-29-17-31/h2,5-15,17,19H,1,3-4,16H2/q+1
InChIKeyBWQKQHFDBPYWNM-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.69
Rot. Bonds7

About N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123225403) has the molecular formula C24H22F3N4O2+ and a molecular weight of 455.46 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123225403
Molecular FormulaC24H22F3N4O2+
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC NameN-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFC(F)(F)Oc1ccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)cc1
InChIInChI=1S/C24H22F3N4O2/c25-24(26,27)33-22-9-7-18(8-10-22)16-32-23-6-2-5-20(13-23)30(19-3-1-4-19)31-12-11-28-14-21(31)15-29-17-31/h2,5-15,17,19H,1,3-4,16H2/q+1
InChIKeyBWQKQHFDBPYWNM-UHFFFAOYSA-N
XLogP5.69
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123225403) is N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is FC(F)(F)Oc1ccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)cc1.
What is the InChIKey of N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is BWQKQHFDBPYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N4O2/c25-24(26,27)33-22-9-7-18(8-10-22)16-32-23-6-2-5-20(13-23)30(19-3-1-4-19)31-12-11-28-14-21(31)15-29-17-31/h2,5-15,17,19H,1,3-4,16H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 455.46 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123225403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).