(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6S — CID 155854631

About (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854631) has the molecular formula C20H25F6N3O6S and a molecular weight of 549.49 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854631
• Molecular Formula: C20H25F6N3O6S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.14
• IUPAC Name: (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O2S.2C2HF3O2/c1-11-17-13(10-22-11)8-19-7-12-6-18(9-15(12)16(19)20)14-2-4-21-5-3-14;2*3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;2*(H,6,7)/t12-,15-;;/m0../s1
• InChIKey: XSFBZPZAOJMLPY-XPTKPXFUSA-N
• XLogP: 2.79
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155854631) is (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XSFBZPZAOJMLPY-XPTKPXFUSA-N. The full InChI is InChI=1S/C16H23N3O2S.2C2HF3O2/c1-11-17-13(10-22-11)8-19-7-12-6-18(9-15(12)16(19)20)14-2-4-21-5-3-14;2*3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;2*(H,6,7)/t12-,15-;;/m0../s1.

What are the key properties of (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.49 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).