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

C24H27F9N4O7S — CID 127023613

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

4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023613) has the molecular formula C24H27F9N4O7S and a molecular weight of 686.55 g/mol. Its IUPAC name is 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023613
• Molecular Formula: C24H27F9N4O7S
• Molecular Weight: 686.55 g/mol
• Exact Mass: 686.15
• IUPAC Name: 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccs2)c1
• InChI: InChI=1S/C18H24N4OS.3C2HF3O2/c1-2-15(13-19-4-1)12-17-16(21-7-9-23-10-8-21)3-6-22(17)14-18-20-5-11-24-18;3*3-2(4,5)1(6)7/h1-2,4-5,11,13,16-17H,3,6-10,12,14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
• InChIKey: JIAWQWMFBSYUFL-LEEPVOCISA-N
• XLogP: 3.96
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (CID 127023613) is 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccs2)c1.

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

The InChIKey is JIAWQWMFBSYUFL-LEEPVOCISA-N. The full InChI is InChI=1S/C18H24N4OS.3C2HF3O2/c1-2-15(13-19-4-1)12-17-16(21-7-9-23-10-8-21)3-6-22(17)14-18-20-5-11-24-18;3*3-2(4,5)1(6)7/h1-2,4-5,11,13,16-17H,3,6-10,12,14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1.

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

4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).