(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

C23H30ClF3N4O4 — CID 155837751

About (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837751) has the molecular formula C23H30ClF3N4O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155837751
• Molecular Formula: C23H30ClF3N4O4
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.19
• IUPAC Name: (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)[C@@]12CCC3(CCN(C(=O)Nc4ccc(Cl)cc4)CC3)[C@@H]1CN(C)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29ClN4O2.C2HF3O2/c1-23-18(27)21-8-7-20(17(21)13-25(2)14-21)9-11-26(12-10-20)19(28)24-16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-6,17H,7-14H2,1-2H3,(H,23,27)(H,24,28);(H,6,7)/t17-,21+;/m0./s1
• InChIKey: MAGQQKHBUKRUSM-CQVJSGDESA-N
• XLogP: 3.68
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155837751) is (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@]12CCC3(CCN(C(=O)Nc4ccc(Cl)cc4)CC3)[C@@H]1CN(C)C2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MAGQQKHBUKRUSM-CQVJSGDESA-N. The full InChI is InChI=1S/C21H29ClN4O2.C2HF3O2/c1-23-18(27)21-8-7-20(17(21)13-25(2)14-21)9-11-26(12-10-20)19(28)24-16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-6,17H,7-14H2,1-2H3,(H,23,27)(H,24,28);(H,6,7)/t17-,21+;/m0./s1.

What are the key properties of (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.96 g/mol, XLogP of 3.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).