(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile

C25H24FN3O6S — CID 156506320

About (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile

(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile (PubChem CID 156506320) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile.

Molecular Properties

• Compound Name: (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
• PubChem CID: 156506320
• Molecular Formula: C25H24FN3O6S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
• SMILES: C[C@@](O)(CC#N)CCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
• InChI: InChI=1S/C25H24FN3O6S/c1-25(31,9-11-27)10-12-34-19-8-7-18-13-21(35-16-17-5-3-2-4-6-17)24(23(26)20(18)14-19)29-15-22(30)28-36(29,32)33/h2-8,13-14,31H,9-10,12,15-16H2,1H3,(H,28,30)/t25-/m1/s1
• InChIKey: BFNFBBLILLFQRV-RUZDIDTESA-N
• XLogP: 3.17
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile?

The IUPAC name of (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile (CID 156506320) is (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile.

What is the SMILES notation for (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile?

The canonical SMILES for (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile is C[C@@](O)(CC#N)CCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.

What is the InChIKey of (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile?

The InChIKey is BFNFBBLILLFQRV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-25(31,9-11-27)10-12-34-19-8-7-18-13-21(35-16-17-5-3-2-4-6-17)24(23(26)20(18)14-19)29-15-22(30)28-36(29,32)33/h2-8,13-14,31H,9-10,12,15-16H2,1H3,(H,28,30)/t25-/m1/s1.

What are the key properties of (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile?

(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile has a molecular weight of 513.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile is sourced from PubChem (CID 156506320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).