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

C21H21F4N3O — CID 75368609

IUPAC(8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(Cc2ccc(F)cc2)C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C21H21F4N3O/c22-18-7-3-16(4-8-18)12-27-14-19-13-26(9-10-28(19)20(27)29)11-15-1-5-17(6-2-15)21(23,24)25/h1-8,19H,9-14H2/t19-/m1/s1
InChIKeyRMNBOMDOKHTDQE-LJQANCHMSA-N
MW407.41 g/mol
LogP3.97
Rot. Bonds4

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

(8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368609) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368609
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name(8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESO=C1N(Cc2ccc(F)cc2)C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C21H21F4N3O/c22-18-7-3-16(4-8-18)12-27-14-19-13-26(9-10-28(19)20(27)29)11-15-1-5-17(6-2-15)21(23,24)25/h1-8,19H,9-14H2/t19-/m1/s1
InChIKeyRMNBOMDOKHTDQE-LJQANCHMSA-N
XLogP3.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368609) is (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is O=C1N(Cc2ccc(F)cc2)C[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)CCN12.
What is the InChIKey of (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is RMNBOMDOKHTDQE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-18-7-3-16(4-8-18)12-27-14-19-13-26(9-10-28(19)20(27)29)11-15-1-5-17(6-2-15)21(23,24)25/h1-8,19H,9-14H2/t19-/m1/s1.
What are the key properties of (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 407.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[(4-fluorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).