(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C20H18F3N3O4 — CID 155869142

IUPAC(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C18H17N3O2.C2HF3O2/c22-17(13-5-4-8-19-9-13)20-10-14-11-21(18(23)16(14)12-20)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,14,16H,10-12H2;(H,6,7)/t14-,16-;/m0./s1
InChIKeySYPNHYHMHZLSPA-DMLYUBSXSA-N
MW421.38 g/mol
LogP2.45
Rot. Bonds2

About (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155869142) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155869142
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C18H17N3O2.C2HF3O2/c22-17(13-5-4-8-19-9-13)20-10-14-11-21(18(23)16(14)12-20)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,14,16H,10-12H2;(H,6,7)/t14-,16-;/m0./s1
InChIKeySYPNHYHMHZLSPA-DMLYUBSXSA-N
XLogP2.45
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155879885
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829635
5-phenyl-2-(pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131659549
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155856747
(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 133137537
[(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827204
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155869142) is (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SYPNHYHMHZLSPA-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H17N3O2.C2HF3O2/c22-17(13-5-4-8-19-9-13)20-10-14-11-21(18(23)16(14)12-20)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,14,16H,10-12H2;(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).