(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C24H25F7N2O6 — CID 127023215

About (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023215) has the molecular formula C24H25F7N2O6 and a molecular weight of 570.46 g/mol. Its IUPAC name is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023215
• Molecular Formula: C24H25F7N2O6
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.16
• IUPAC Name: (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccc(CN2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23FN2O2.2C2HF3O2/c21-19-3-1-2-17(8-19)9-23-10-18-12-25-15-20(18,13-23)14-24-11-16-4-6-22-7-5-16;2*3-2(4,5)1(6)7/h1-8,18H,9-15H2;2*(H,6,7)/t18-,20-;;/m1../s1
• InChIKey: RDNAWCOEEPCXEZ-FOKFTXDMSA-N
• XLogP: 4.15
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023215) is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RDNAWCOEEPCXEZ-FOKFTXDMSA-N. The full InChI is InChI=1S/C20H23FN2O2.2C2HF3O2/c21-19-3-1-2-17(8-19)9-23-10-18-12-25-15-20(18,13-23)14-24-11-16-4-6-22-7-5-16;2*3-2(4,5)1(6)7/h1-8,18H,9-15H2;2*(H,6,7)/t18-,20-;;/m1../s1.

What are the key properties of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).