(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)

C22H21F6N3O5 — CID 155862992

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccncc3)C[C@H]2CN1c1ccccc1
InChIInChI=1S/C18H19N3O.2C2HF3O2/c22-18-17-13-20(10-14-6-8-19-9-7-14)11-15(17)12-21(18)16-4-2-1-3-5-16;2*3-2(4,5)1(6)7/h1-9,15,17H,10-13H2;2*(H,6,7)/t15-,17-;;/m0../s1
InChIKeyOIMTXDPLENBUBE-SVNBKUCYSA-N
MW521.41 g/mol
LogP3.44
Rot. Bonds3

About (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)

(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) (PubChem CID 155862992) has the molecular formula C22H21F6N3O5 and a molecular weight of 521.41 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID155862992
Molecular FormulaC22H21F6N3O5
Molecular Weight521.41 g/mol
Exact Mass521.14
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccncc3)C[C@H]2CN1c1ccccc1
InChIInChI=1S/C18H19N3O.2C2HF3O2/c22-18-17-13-20(10-14-6-8-19-9-7-14)11-15(17)12-21(18)16-4-2-1-3-5-16;2*3-2(4,5)1(6)7/h1-9,15,17H,10-13H2;2*(H,6,7)/t15-,17-;;/m0../s1
InChIKeyOIMTXDPLENBUBE-SVNBKUCYSA-N
XLogP3.44
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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)-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
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736
(3aS,6aR)-2-(pyridin-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686121
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
(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
(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
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021897
(3aS,6aR)-2-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124802300
2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155857370
(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155863109

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccncc3)C[C@H]2CN1c1ccccc1.
What is the InChIKey of (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)?
The InChIKey is OIMTXDPLENBUBE-SVNBKUCYSA-N. The full InChI is InChI=1S/C18H19N3O.2C2HF3O2/c22-18-17-13-20(10-14-6-8-19-9-7-14)11-15(17)12-21(18)16-4-2-1-3-5-16;2*3-2(4,5)1(6)7/h1-9,15,17H,10-13H2;2*(H,6,7)/t15-,17-;;/m0../s1.
What are the key properties of (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)?
(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) has a molecular weight of 521.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 155862992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).