(3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid

C23H33F3N4O4 — CID 155831590

About (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831590) has the molecular formula C23H33F3N4O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155831590
• Molecular Formula: C23H33F3N4O4
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.25
• IUPAC Name: (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1C[C@H]2C3(CCN(C(=O)c4cccn4C)CC3)CC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H32N4O2.C2HF3O2/c1-22(2)19(27)21-8-7-20(17(21)14-23(3)15-21)9-12-25(13-10-20)18(26)16-6-5-11-24(16)4;3-2(4,5)1(6)7/h5-6,11,17H,7-10,12-15H2,1-4H3;(H,6,7)/t17-,21+;/m0./s1
• InChIKey: IUVKNUFESJTGHQ-CQVJSGDESA-N
• XLogP: 2.31
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 155831590) is (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid is CN1C[C@H]2C3(CCN(C(=O)c4cccn4C)CC3)CC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IUVKNUFESJTGHQ-CQVJSGDESA-N. The full InChI is InChI=1S/C21H32N4O2.C2HF3O2/c1-22(2)19(27)21-8-7-20(17(21)14-23(3)15-21)9-12-25(13-10-20)18(26)16-6-5-11-24(16)4;3-2(4,5)1(6)7/h5-6,11,17H,7-10,12-15H2,1-4H3;(H,6,7)/t17-,21+;/m0./s1.

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

(3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.54 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).