4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)

C26H30F9N3O8 — CID 127023612

About 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)

4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023612) has the molecular formula C26H30F9N3O8 and a molecular weight of 683.52 g/mol. Its IUPAC name is 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023612
• Molecular Formula: C26H30F9N3O8
• Molecular Weight: 683.52 g/mol
• Exact Mass: 683.19
• IUPAC Name: 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2.3C2HF3O2/c1-16-4-5-18(25-16)15-23-8-6-19(22-9-11-24-12-10-22)20(23)13-17-3-2-7-21-14-17;3*3-2(4,5)1(6)7/h2-5,7,14,19-20H,6,8-13,15H2,1H3;3*(H,6,7)/t19-,20+;;;/m1.../s1
• InChIKey: AYCIFSPFOPAQFQ-SXFSLILVSA-N
• XLogP: 4.40
• TPSA: 153.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (CID 127023612) is 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AYCIFSPFOPAQFQ-SXFSLILVSA-N. The full InChI is InChI=1S/C20H27N3O2.3C2HF3O2/c1-16-4-5-18(25-16)15-23-8-6-19(22-9-11-24-12-10-22)20(23)13-17-3-2-7-21-14-17;3*3-2(4,5)1(6)7/h2-5,7,14,19-20H,6,8-13,15H2,1H3;3*(H,6,7)/t19-,20+;;;/m1.../s1.

What are the key properties of 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?

4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).