(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O7 — CID 155828596

About (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828596) has the molecular formula C22H24F6N2O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828596
• Molecular Formula: C22H24F6N2O7
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@]23CCO[C@@H]2CCN(Cc2ccoc2)C3)c1
• InChI: InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-16(10-19-6-1)23-14-18-5-9-22-17(18)3-7-20(13-18)11-15-4-8-21-12-15;2*3-2(4,5)1(6)7/h1-2,4,6,8,10,12,17H,3,5,7,9,11,13-14H2;2*(H,6,7)/t17-,18+;;/m1../s1
• InChIKey: NEJGODMWKPLUAG-WCRQIBMVSA-N
• XLogP: 4.00
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828596) is (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@]23CCO[C@@H]2CCN(Cc2ccoc2)C3)c1.

What is the InChIKey of (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NEJGODMWKPLUAG-WCRQIBMVSA-N. The full InChI is InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-16(10-19-6-1)23-14-18-5-9-22-17(18)3-7-20(13-18)11-15-4-8-21-12-15;2*3-2(4,5)1(6)7/h1-2,4,6,8,10,12,17H,3,5,7,9,11,13-14H2;2*(H,6,7)/t17-,18+;;/m1../s1.

What are the key properties of (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).