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

C18H20F3N3O4 — CID 138559828

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoate
SMILESCC(CC(=O)OC(=O)C(F)(F)F)c1ccc(N2C[C@@H]3CNCCN3C2=O)cc1
InChIInChI=1S/C18H20F3N3O4/c1-11(8-15(25)28-16(26)18(19,20)21)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
InChIKeyCUVCIHLRFCCQLG-IAXJKZSUSA-N
MW399.37 g/mol
LogP2.03
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]butanoate

(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoate (PubChem CID 138559828) 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]butanoate.

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]butanoate
PubChem CID138559828
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]butanoate
SMILESCC(CC(=O)OC(=O)C(F)(F)F)c1ccc(N2C[C@@H]3CNCCN3C2=O)cc1
InChIInChI=1S/C18H20F3N3O4/c1-11(8-15(25)28-16(26)18(19,20)21)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
InChIKeyCUVCIHLRFCCQLG-IAXJKZSUSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 2-(4-{[(1-acetylpiperidin-4-YL)(propan-2-YL)carbamoyl]amino}phenyl)acetate
CID 16016747
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-piperidin-1-ylphenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797041
N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2,2-diphenylacetamide
CID 53300649
CID 53469891
CID 53469891
CID 53470157
CID 53470157
trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470185
trans-(1R,2R)-N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470212
Ethyl 6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-\ 4-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
CID 1230156
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156624
Ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
CID 3633143
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53469952
trans-(1R,2R)-N-[(2S)-3-methyl-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53469972

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]butanoate?
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]butanoate (CID 138559828) is (2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoate.
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]butanoate?
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]butanoate is CC(CC(=O)OC(=O)C(F)(F)F)c1ccc(N2C[C@@H]3CNCCN3C2=O)cc1.
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]butanoate?
The InChIKey is CUVCIHLRFCCQLG-IAXJKZSUSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-11(8-15(25)28-16(26)18(19,20)21)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]butanoate?
(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoate has a molecular weight of 399.37 g/mol, XLogP of 2.03, 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]butanoate is sourced from PubChem (CID 138559828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).