(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C23H31F9N4O7S — CID 155826466

About (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826466) has the molecular formula C23H31F9N4O7S and a molecular weight of 678.57 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826466
• Molecular Formula: C23H31F9N4O7S
• Molecular Weight: 678.57 g/mol
• Exact Mass: 678.18
• IUPAC Name: (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(Cc3cccs3)C[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4OS.3C2HF3O2/c1-19(2)7-6-18-17(22)15-9-13-10-21(12-16(13)20(15)3)11-14-5-4-8-23-14;3*3-2(4,5)1(6)7/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,18,22);3*(H,6,7)/t13-,15-,16+;;;/m1.../s1
• InChIKey: ROZXRJFMKOCUAZ-SRBQTWELSA-N
• XLogP: 2.83
• TPSA: 150.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155826466) is (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(Cc3cccs3)C[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ROZXRJFMKOCUAZ-SRBQTWELSA-N. The full InChI is InChI=1S/C17H28N4OS.3C2HF3O2/c1-19(2)7-6-18-17(22)15-9-13-10-21(12-16(13)20(15)3)11-14-5-4-8-23-14;3*3-2(4,5)1(6)7/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,18,22);3*(H,6,7)/t13-,15-,16+;;;/m1.../s1.

What are the key properties of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 678.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).