1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6S — CID 127021972

About 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021972) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021972
• Molecular Formula: C22H29F6N3O6S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.17
• IUPAC Name: 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)[C@@H]3CCCO[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O2S.2C2HF3O2/c1-19-5-7-20(8-6-19)16-12-21(15-3-2-9-23-18(15)16)17(22)11-14-4-10-24-13-14;2*3-2(4,5)1(6)7/h4,10,13,15-16,18H,2-3,5-9,11-12H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
• InChIKey: RGXUEXDHFXWWQM-JQVFSJMQSA-N
• XLogP: 2.56
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127021972) is 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)[C@@H]3CCCO[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RGXUEXDHFXWWQM-JQVFSJMQSA-N. The full InChI is InChI=1S/C18H27N3O2S.2C2HF3O2/c1-19-5-7-20(8-6-19)16-12-21(15-3-2-9-23-18(15)16)17(22)11-14-4-10-24-13-14;2*3-2(4,5)1(6)7/h4,10,13,15-16,18H,2-3,5-9,11-12H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1.

What are the key properties of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?

1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.54 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).