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

C18H23F6N3O5S — CID 155827822

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

(2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827822) has the molecular formula C18H23F6N3O5S and a molecular weight of 507.45 g/mol. Its IUPAC name is (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827822
• Molecular Formula: C18H23F6N3O5S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3OS.2C2HF3O2/c1-15-14(18)12-5-11-7-17(8-13(11)16(12)2)6-10-3-4-19-9-10;2*3-2(4,5)1(6)7/h3-4,9,11-13H,5-8H2,1-2H3,(H,15,18);2*(H,6,7)/t11-,12-,13+;;/m1../s1
• InChIKey: LDEORSTYDSITMZ-GBTSZTKISA-N
• XLogP: 2.27
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155827822) is (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LDEORSTYDSITMZ-GBTSZTKISA-N. The full InChI is InChI=1S/C14H21N3OS.2C2HF3O2/c1-15-14(18)12-5-11-7-17(8-13(11)16(12)2)6-10-3-4-19-9-10;2*3-2(4,5)1(6)7/h3-4,9,11-13H,5-8H2,1-2H3,(H,15,18);2*(H,6,7)/t11-,12-,13+;;/m1../s1.

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

(2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aR,6aR)-N,1-dimethyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).