3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C22H28F3N3O2 — CID 118173675

IUPAC3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cc2ncc3n2CCN(CC2CCCCC2)C3)cc1
InChIInChI=1S/C20H27N3.C2HF3O2/c1-3-7-17(8-4-1)13-20-21-14-19-16-22(11-12-23(19)20)15-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1,3-4,7-8,14,18H,2,5-6,9-13,15-16H2;(H,6,7)
InChIKeyHWMUJYNNQSXXDM-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.50
Rot. Bonds4

About 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 118173675) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID118173675
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cc2ncc3n2CCN(CC2CCCCC2)C3)cc1
InChIInChI=1S/C20H27N3.C2HF3O2/c1-3-7-17(8-4-1)13-20-21-14-19-16-22(11-12-23(19)20)15-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1,3-4,7-8,14,18H,2,5-6,9-13,15-16H2;(H,6,7)
InChIKeyHWMUJYNNQSXXDM-UHFFFAOYSA-N
XLogP4.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 118173675) is 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Cc2ncc3n2CCN(CC2CCCCC2)C3)cc1.
What is the InChIKey of 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is HWMUJYNNQSXXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.C2HF3O2/c1-3-7-17(8-4-1)13-20-21-14-19-16-22(11-12-23(19)20)15-18-9-5-2-6-10-18;3-2(4,5)1(6)7/h1,3-4,7-8,14,18H,2,5-6,9-13,15-16H2;(H,6,7).
What are the key properties of 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 423.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118173675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).