2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O7 — CID 155827713

About 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827713) has the molecular formula C22H27F6N3O7 and a molecular weight of 559.46 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827713
• Molecular Formula: C22H27F6N3O7
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1)N1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O3.2C2HF3O2/c22-18(21-7-1-2-8-23-21)10-16-9-15-12-20(13-17(15)24-16)11-14-3-5-19-6-4-14;2*3-2(4,5)1(6)7/h3-6,15-17H,1-2,7-13H2;2*(H,6,7)/t15-,16-,17+;;/m0../s1
• InChIKey: FUYAUDOVPJWZSR-PXXDYJNNSA-N
• XLogP: 2.88
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155827713) is 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1)N1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FUYAUDOVPJWZSR-PXXDYJNNSA-N. The full InChI is InChI=1S/C18H25N3O3.2C2HF3O2/c22-18(21-7-1-2-8-23-21)10-16-9-15-12-20(13-17(15)24-16)11-14-3-5-19-6-4-14;2*3-2(4,5)1(6)7/h3-6,15-17H,1-2,7-13H2;2*(H,6,7)/t15-,16-,17+;;/m0../s1.

What are the key properties of 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).