(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H24F6N2O6 — CID 155848203

About (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848203) has the molecular formula C23H24F6N2O6 and a molecular weight of 538.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848203
• Molecular Formula: C23H24F6N2O6
• Molecular Weight: 538.44 g/mol
• Exact Mass: 538.15
• IUPAC Name: (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OC[C@@H]2CO[C@@H]3CN(Cc4ccncc4)C[C@H]23)cc1
• InChI: InChI=1S/C19H22N2O2.2C2HF3O2/c1-2-4-17(5-3-1)22-13-16-14-23-19-12-21(11-18(16)19)10-15-6-8-20-9-7-15;2*3-2(4,5)1(6)7/h1-9,16,18-19H,10-14H2;2*(H,6,7)/t16-,18-,19-;;/m1../s1
• InChIKey: AQBIRDOIULNBSH-KHZNEEPTSA-N
• XLogP: 3.87
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155848203) is (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OC[C@@H]2CO[C@@H]3CN(Cc4ccncc4)C[C@H]23)cc1.

What is the InChIKey of (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AQBIRDOIULNBSH-KHZNEEPTSA-N. The full InChI is InChI=1S/C19H22N2O2.2C2HF3O2/c1-2-4-17(5-3-1)22-13-16-14-23-19-12-21(11-18(16)19)10-15-6-8-20-9-7-15;2*3-2(4,5)1(6)7/h1-9,16,18-19H,10-14H2;2*(H,6,7)/t16-,18-,19-;;/m1../s1.

What are the key properties of (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).