N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)

C22H21F6N3O5 — CID 155857519

About N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)

N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857519) has the molecular formula C22H21F6N3O5 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857519
• Molecular Formula: C22H21F6N3O5
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1ccc(C(=O)N[C@H]2c3ccccc3[C@@H]3CNC[C@@H]32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19N3O.2C2HF3O2/c19-12-7-5-11(6-8-12)18(22)21-17-14-4-2-1-3-13(14)15-9-20-10-16(15)17;2*3-2(4,5)1(6)7/h1-8,15-17,20H,9-10,19H2,(H,21,22);2*(H,6,7)/t15-,16-,17-;;/m0../s1
• InChIKey: JZWLBOODYPWADB-ZQGHYHNTSA-N
• XLogP: 3.32
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid) (CID 155857519) is N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid) is Nc1ccc(C(=O)N[C@H]2c3ccccc3[C@@H]3CNC[C@@H]32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JZWLBOODYPWADB-ZQGHYHNTSA-N. The full InChI is InChI=1S/C18H19N3O.2C2HF3O2/c19-12-7-5-11(6-8-12)18(22)21-17-14-4-2-1-3-13(14)15-9-20-10-16(15)17;2*3-2(4,5)1(6)7/h1-8,15-17,20H,9-10,19H2,(H,21,22);2*(H,6,7)/t15-,16-,17-;;/m0../s1.

What are the key properties of N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid)?

N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 521.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,4R,8bR)-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrol-4-yl]-4-aminobenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).