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

C24H22F3N4O+ — CID 91436653

IUPACN-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFC(F)(F)c1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C24H22F3N4O/c25-24(26,27)19-5-1-4-18(12-19)16-32-23-9-3-8-21(13-23)30(20-6-2-7-20)31-11-10-28-14-22(31)15-29-17-31/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1
InChIKeyHNGFCYPQHDKDQF-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.81
Rot. Bonds6

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

N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 91436653) has the molecular formula C24H22F3N4O+ and a molecular weight of 439.46 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID91436653
Molecular FormulaC24H22F3N4O+
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC NameN-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFC(F)(F)c1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1
InChIInChI=1S/C24H22F3N4O/c25-24(26,27)19-5-1-4-18(12-19)16-32-23-9-3-8-21(13-23)30(20-6-2-7-20)31-11-10-28-14-22(31)15-29-17-31/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1
InChIKeyHNGFCYPQHDKDQF-UHFFFAOYSA-N
XLogP5.81
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 91436653) is N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is FC(F)(F)c1cccc(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1.
What is the InChIKey of N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is HNGFCYPQHDKDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N4O/c25-24(26,27)19-5-1-4-18(12-19)16-32-23-9-3-8-21(13-23)30(20-6-2-7-20)31-11-10-28-14-22(31)15-29-17-31/h1,3-5,8-15,17,20H,2,6-7,16H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 439.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 91436653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).