1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C20H25F7N2O5 — CID 155845791

About 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845791) has the molecular formula C20H25F7N2O5 and a molecular weight of 506.42 g/mol. Its IUPAC name is 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845791
• Molecular Formula: C20H25F7N2O5
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.17
• IUPAC Name: 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23FN2O.2C2HF3O2/c1-18(2)10-15-7-13-9-19(11-16(13)20-15)8-12-3-5-14(17)6-4-12;2*3-2(4,5)1(6)7/h3-6,13,15-16H,7-11H2,1-2H3;2*(H,6,7)/t13-,15-,16+;;/m1../s1
• InChIKey: XHELXSSMKOUHJE-PQQLNXCUSA-N
• XLogP: 3.24
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155845791) is 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)C[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XHELXSSMKOUHJE-PQQLNXCUSA-N. The full InChI is InChI=1S/C16H23FN2O.2C2HF3O2/c1-18(2)10-15-7-13-9-19(11-16(13)20-15)8-12-3-5-14(17)6-4-12;2*3-2(4,5)1(6)7/h3-6,13,15-16H,7-11H2,1-2H3;2*(H,6,7)/t13-,15-,16+;;/m1../s1.

What are the key properties of 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?

1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).