2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C22H20F7N3O — CID 46224897

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(F)ccc1C1CNCC2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C22H20F7N3O/c1-12-4-16(23)2-3-18(12)19-9-30-8-17-11-31(20(33)32(17)19)10-13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,17,19,30H,8-11H2,1H3
InChIKeyZAORQCXCRAXLLN-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.12
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 46224897) has the molecular formula C22H20F7N3O and a molecular weight of 475.41 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID46224897
Molecular FormulaC22H20F7N3O
Molecular Weight475.41 g/mol
Exact Mass475.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(F)ccc1C1CNCC2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C22H20F7N3O/c1-12-4-16(23)2-3-18(12)19-9-30-8-17-11-31(20(33)32(17)19)10-13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,17,19,30H,8-11H2,1H3
InChIKeyZAORQCXCRAXLLN-UHFFFAOYSA-N
XLogP5.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 46224897) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cc1cc(F)ccc1C1CNCC2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is ZAORQCXCRAXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7N3O/c1-12-4-16(23)2-3-18(12)19-9-30-8-17-11-31(20(33)32(17)19)10-13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,17,19,30H,8-11H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 475.41 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 46224897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).