(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C22H24F3N3O2 — CID 75368686

IUPAC(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCc1ccc(CN2C[C@H]3CN(Cc4ccc(OC(F)(F)F)cc4)CCN3C2=O)cc1
InChIInChI=1S/C22H24F3N3O2/c1-16-2-4-18(5-3-16)13-27-15-19-14-26(10-11-28(19)21(27)29)12-17-6-8-20(9-7-17)30-22(23,24)25/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyFKBQCYPVFWYMAG-LJQANCHMSA-N
MW419.45 g/mol
LogP4.02
Rot. Bonds5

About (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368686) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368686
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCc1ccc(CN2C[C@H]3CN(Cc4ccc(OC(F)(F)F)cc4)CCN3C2=O)cc1
InChIInChI=1S/C22H24F3N3O2/c1-16-2-4-18(5-3-16)13-27-15-19-14-26(10-11-28(19)21(27)29)12-17-6-8-20(9-7-17)30-22(23,24)25/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyFKBQCYPVFWYMAG-LJQANCHMSA-N
XLogP4.02
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368686) is (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is Cc1ccc(CN2C[C@H]3CN(Cc4ccc(OC(F)(F)F)cc4)CCN3C2=O)cc1.
What is the InChIKey of (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is FKBQCYPVFWYMAG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-16-2-4-18(5-3-16)13-27-15-19-14-26(10-11-28(19)21(27)29)12-17-6-8-20(9-7-17)30-22(23,24)25/h2-9,19H,10-15H2,1H3/t19-/m1/s1.
What are the key properties of (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 419.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[(4-methylphenyl)methyl]-7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).