2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O5S — CID 171685903

About 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685903) has the molecular formula C18H24F6N4O5S and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171685903
• Molecular Formula: C18H24F6N4O5S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N4OS.2C2HF3O2/c1-16(2)14(19)10-18-7-4-11-12(18)3-6-17(11)9-13-15-5-8-20-13;2*3-2(4,5)1(6)7/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1
• InChIKey: PPHNQMIIUZQDMT-QBKBNCOFSA-N
• XLogP: 2.15
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 171685903) is 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PPHNQMIIUZQDMT-QBKBNCOFSA-N. The full InChI is InChI=1S/C14H22N4OS.2C2HF3O2/c1-16(2)14(19)10-18-7-4-11-12(18)3-6-17(11)9-13-15-5-8-20-13;2*3-2(4,5)1(6)7/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1.

What are the key properties of 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).