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

C28H39F6N3O5S — CID 155830318

About [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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 155830318) has the molecular formula C28H39F6N3O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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: 155830318
• Molecular Formula: C28H39F6N3O5S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.25
• IUPAC Name: [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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(Cc4ccc(C)s4)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/C24H37N3OS.2C2HF3O2/c1-3-25-17-21-23(8-9-24(21,18-25)22(28)27-12-4-5-13-27)10-14-26(15-11-23)16-20-7-6-19(2)29-20;2*3-2(4,5)1(6)7/h6-7,21H,3-5,8-18H2,1-2H3;2*(H,6,7)/t21-,24+;;/m0../s1
• InChIKey: IMZJPIBDMGYXMX-XPILPSHQSA-N
• XLogP: 5.26
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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 155830318) is [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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(Cc4ccc(C)s4)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'-[(5-methylthiophen-2-yl)methyl]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 IMZJPIBDMGYXMX-XPILPSHQSA-N. The full InChI is InChI=1S/C24H37N3OS.2C2HF3O2/c1-3-25-17-21-23(8-9-24(21,18-25)22(28)27-12-4-5-13-27)10-14-26(15-11-23)16-20-7-6-19(2)29-20;2*3-2(4,5)1(6)7/h6-7,21H,3-5,8-18H2,1-2H3;2*(H,6,7)/t21-,24+;;/m0../s1.

What are the key properties of [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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'-[(5-methylthiophen-2-yl)methyl]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 643.69 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]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 155830318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).