4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C26H27F7N2O5 — CID 155836805

About 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836805) has the molecular formula C26H27F7N2O5 and a molecular weight of 580.50 g/mol. Its IUPAC name is 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836805
• Molecular Formula: C26H27F7N2O5
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CN2C[C@H]3[C@@H](C2)c2ccccc2[C@@H]3N2CCOCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25FN2O.2C2HF3O2/c23-17-7-5-16(6-8-17)13-24-14-20-18-3-1-2-4-19(18)22(21(20)15-24)25-9-11-26-12-10-25;2*3-2(4,5)1(6)7/h1-8,20-22H,9-15H2;2*(H,6,7)/t20-,21-,22-;;/m0../s1
• InChIKey: RWCCQONFBDYJHR-DUQFDOSRSA-N
• XLogP: 4.69
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155836805) is 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2C[C@H]3[C@@H](C2)c2ccccc2[C@@H]3N2CCOCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RWCCQONFBDYJHR-DUQFDOSRSA-N. The full InChI is InChI=1S/C22H25FN2O.2C2HF3O2/c23-17-7-5-16(6-8-17)13-24-14-20-18-3-1-2-4-19(18)22(21(20)15-24)25-9-11-26-12-10-25;2*3-2(4,5)1(6)7/h1-8,20-22H,9-15H2;2*(H,6,7)/t20-,21-,22-;;/m0../s1.

What are the key properties of 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.50 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).