(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C25H22F5N3O4 — CID 155830706

IUPAC(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(Cc2ccccc2)C[C@@]2(F)CN(Cc3cc(-c4ccccc4)on3)C[C@@]12F
InChIInChI=1S/C23H21F2N3O2.C2HF3O2/c24-22-14-27(13-19-11-20(30-26-19)18-9-5-2-6-10-18)16-23(22,25)21(29)28(15-22)12-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-11H,12-16H2;(H,6,7)/t22-,23+;/m0./s1
InChIKeyJISADKGASCPBAH-PEADMDKFSA-N
MW523.46 g/mol
LogP4.25
Rot. Bonds5

About (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155830706) has the molecular formula C25H22F5N3O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155830706
Molecular FormulaC25H22F5N3O4
Molecular Weight523.46 g/mol
Exact Mass523.15
IUPAC Name(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(Cc2ccccc2)C[C@@]2(F)CN(Cc3cc(-c4ccccc4)on3)C[C@@]12F
InChIInChI=1S/C23H21F2N3O2.C2HF3O2/c24-22-14-27(13-19-11-20(30-26-19)18-9-5-2-6-10-18)16-23(22,25)21(29)28(15-22)12-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-11H,12-16H2;(H,6,7)/t22-,23+;/m0./s1
InChIKeyJISADKGASCPBAH-PEADMDKFSA-N
XLogP4.25
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155830706) is (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(Cc2ccccc2)C[C@@]2(F)CN(Cc3cc(-c4ccccc4)on3)C[C@@]12F.
What is the InChIKey of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JISADKGASCPBAH-PEADMDKFSA-N. The full InChI is InChI=1S/C23H21F2N3O2.C2HF3O2/c24-22-14-27(13-19-11-20(30-26-19)18-9-5-2-6-10-18)16-23(22,25)21(29)28(15-22)12-17-7-3-1-4-8-17;3-2(4,5)1(6)7/h1-11H,12-16H2;(H,6,7)/t22-,23+;/m0./s1.
What are the key properties of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).