5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid

C25H28F4N4O6S — CID 155103600

About 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid

5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155103600) has the molecular formula C25H28F4N4O6S and a molecular weight of 588.58 g/mol. Its IUPAC name is 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155103600
• Molecular Formula: C25H28F4N4O6S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.17
• IUPAC Name: 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CN(C2CCNCC2)CC3)S(=O)(=O)N1
• InChI: InChI=1S/C23H27FN4O4S.C2HF3O2/c24-22-19-13-27(18-6-9-25-10-7-18)11-8-17(19)12-20(32-15-16-4-2-1-3-5-16)23(22)28-14-21(29)26-33(28,30)31;3-2(4,5)1(6)7/h1-5,12,18,25H,6-11,13-15H2,(H,26,29);(H,6,7)
• InChIKey: PEPVMZGREFSHHK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid (CID 155103600) is 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CN(C2CCNCC2)CC3)S(=O)(=O)N1.

What is the InChIKey of 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is PEPVMZGREFSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S.C2HF3O2/c24-22-19-13-27(18-6-9-25-10-7-18)11-8-17(19)12-20(32-15-16-4-2-1-3-5-16)23(22)28-14-21(29)26-33(28,30)31;3-2(4,5)1(6)7/h1-5,12,18,25H,6-11,13-15H2,(H,26,29);(H,6,7).

What are the key properties of 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid?

5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 588.58 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155103600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).