(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate

C18H20F3N3O4 — CID 155089770

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate
SMILESCC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N3O4/c1-11(15(25)28-16(26)18(19,20)21)8-12-2-4-13(5-3-12)24-10-14-9-22-6-7-23(14)17(24)27/h2-5,11,14,22H,6-10H2,1H3/t11?,14-/m0/s1
InChIKeyFZPQULRIETWQIG-IAXJKZSUSA-N
MW399.37 g/mol
LogP1.71
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate (PubChem CID 155089770) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate
PubChem CID155089770
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate
SMILESCC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N3O4/c1-11(15(25)28-16(26)18(19,20)21)8-12-2-4-13(5-3-12)24-10-14-9-22-6-7-23(14)17(24)27/h2-5,11,14,22H,6-10H2,1H3/t11?,14-/m0/s1
InChIKeyFZPQULRIETWQIG-IAXJKZSUSA-N
XLogP1.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate (CID 155089770) is (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate is CC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is FZPQULRIETWQIG-IAXJKZSUSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-11(15(25)28-16(26)18(19,20)21)8-12-2-4-13(5-3-12)24-10-14-9-22-6-7-23(14)17(24)27/h2-5,11,14,22H,6-10H2,1H3/t11?,14-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate?
(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 399.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 155089770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).