[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6S — CID 155835338

About [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835338) has the molecular formula C20H25F6N3O6S and a molecular weight of 549.49 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835338
• Molecular Formula: C20H25F6N3O6S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.14
• IUPAC Name: [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@H]21)N1CCCC1
• InChI: InChI=1S/C16H23N3O2S.2C2HF3O2/c20-16(19-4-1-2-5-19)14-11-21-10-12-7-18(8-13(12)14)9-15-17-3-6-22-15;2*3-2(4,5)1(6)7/h3,6,12-14H,1-2,4-5,7-11H2;2*(H,6,7)/t12-,13-,14-;;/m1../s1
• InChIKey: JHLPWRFAPUWTRH-HYIPHPLDSA-N
• XLogP: 2.73
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155835338) is [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@@H]1COC[C@H]2CN(Cc3nccs3)C[C@H]21)N1CCCC1.

What is the InChIKey of [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JHLPWRFAPUWTRH-HYIPHPLDSA-N. The full InChI is InChI=1S/C16H23N3O2S.2C2HF3O2/c20-16(19-4-1-2-5-19)14-11-21-10-12-7-18(8-13(12)14)9-15-17-3-6-22-15;2*3-2(4,5)1(6)7/h3,6,12-14H,1-2,4-5,7-11H2;2*(H,6,7)/t12-,13-,14-;;/m1../s1.

What are the key properties of [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.49 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).