(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C24H25F7N2O6 — CID 155864220

About (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864220) has the molecular formula C24H25F7N2O6 and a molecular weight of 570.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864220
• Molecular Formula: C24H25F7N2O6
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.16
• IUPAC Name: (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CN2C[C@H](OCc3ccncc3)[C@H]3OCCC[C@H]32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23FN2O2.2C2HF3O2/c21-17-5-3-15(4-6-17)12-23-13-19(20-18(23)2-1-11-24-20)25-14-16-7-9-22-10-8-16;2*3-2(4,5)1(6)7/h3-10,18-20H,1-2,11-14H2;2*(H,6,7)/t18-,19+,20+;;/m1../s1
• InChIKey: QORYXRSRMFEJQM-SPUMIKHOSA-N
• XLogP: 4.44
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155864220) is (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2C[C@H](OCc3ccncc3)[C@H]3OCCC[C@H]32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QORYXRSRMFEJQM-SPUMIKHOSA-N. The full InChI is InChI=1S/C20H23FN2O2.2C2HF3O2/c21-17-5-3-15(4-6-17)12-23-13-19(20-18(23)2-1-11-24-20)25-14-16-7-9-22-10-8-16;2*3-2(4,5)1(6)7/h3-10,18-20H,1-2,11-14H2;2*(H,6,7)/t18-,19+,20+;;/m1../s1.

What are the key properties of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).