[(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C26H36F6N4O5S — CID 155830468

About [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830468) has the molecular formula C26H36F6N4O5S and a molecular weight of 630.65 g/mol. Its IUPAC name is [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830468
• Molecular Formula: C26H36F6N4O5S
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.23
• IUPAC Name: [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1C[C@H]2C3(CCN(Cc4nccs4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H34N4OS.2C2HF3O2/c1-2-24-15-18-21(7-12-25(13-8-21)16-19-23-9-14-28-19)5-6-22(18,17-24)20(27)26-10-3-4-11-26;2*3-2(4,5)1(6)7/h9,14,18H,2-8,10-13,15-17H2,1H3;2*(H,6,7)/t18-,22+;;/m0../s1
• InChIKey: LOLXEXKJUSCSJN-ATVRCVQASA-N
• XLogP: 4.35
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830468) is [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CCN1C[C@H]2C3(CCN(Cc4nccs4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LOLXEXKJUSCSJN-ATVRCVQASA-N. The full InChI is InChI=1S/C22H34N4OS.2C2HF3O2/c1-2-24-15-18-21(7-12-25(13-8-21)16-19-23-9-14-28-19)5-6-22(18,17-24)20(27)26-10-3-4-11-26;2*3-2(4,5)1(6)7/h9,14,18H,2-8,10-13,15-17H2,1H3;2*(H,6,7)/t18-,22+;;/m0../s1.

What are the key properties of [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.65 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aS)-2-ethyl-1'-(1,3-thiazol-2-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).