8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one

C22H21F3N3O+ — CID 123531536

IUPAC8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one
SMILESO=C1C(CCC(F)(F)F)NC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)12-11-17-21(29)28-14-19(16-9-5-2-6-10-16)26-18(20(28)27-17)13-15-7-3-1-4-8-15/h1-10,17,27H,11-14H2/p+1
InChIKeyBXCLJUSALCKRFD-UHFFFAOYSA-O
MW400.42 g/mol
LogP2.12
Rot. Bonds5

About 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one

8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one (PubChem CID 123531536) has the molecular formula C22H21F3N3O+ and a molecular weight of 400.42 g/mol. Its IUPAC name is 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one.

Molecular Properties

Compound Name8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one
PubChem CID123531536
Molecular FormulaC22H21F3N3O+
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one
SMILESO=C1C(CCC(F)(F)F)NC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)12-11-17-21(29)28-14-19(16-9-5-2-6-10-16)26-18(20(28)27-17)13-15-7-3-1-4-8-15/h1-10,17,27H,11-14H2/p+1
InChIKeyBXCLJUSALCKRFD-UHFFFAOYSA-O
XLogP2.12
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The IUPAC name of 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one (CID 123531536) is 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one.
What is the SMILES notation for 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The canonical SMILES for 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one is O=C1C(CCC(F)(F)F)NC2=C(Cc3ccccc3)[NH+]=C(c3ccccc3)CN12.
What is the InChIKey of 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one?
The InChIKey is BXCLJUSALCKRFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)12-11-17-21(29)28-14-19(16-9-5-2-6-10-16)26-18(20(28)27-17)13-15-7-3-1-4-8-15/h1-10,17,27H,11-14H2/p+1.
What are the key properties of 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one?
8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one has a molecular weight of 400.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one is sourced from PubChem (CID 123531536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).