[1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate

C25H25F3N4O4S2 — CID 135284118

About [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate

[1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 135284118) has the molecular formula C25H25F3N4O4S2 and a molecular weight of 566.63 g/mol. Its IUPAC name is [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 135284118
• Molecular Formula: C25H25F3N4O4S2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.13
• IUPAC Name: [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(OC1(N2CCCC[C@H]2c2ccccc2)CCCc2cc(S(=O)(=O)Nc3ncns3)ccc21)C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O4S2/c26-25(27,28)22(33)36-24(32-14-5-4-10-21(32)17-7-2-1-3-8-17)13-6-9-18-15-19(11-12-20(18)24)38(34,35)31-23-29-16-30-37-23/h1-3,7-8,11-12,15-16,21H,4-6,9-10,13-14H2,(H,29,30,31)/t21-,24?/m0/s1
• InChIKey: ZRZZKVRBACXMIF-XEGCMXMBSA-N
• XLogP: 5.16
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 135284118) is [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate is O=C(OC1(N2CCCC[C@H]2c2ccccc2)CCCc2cc(S(=O)(=O)Nc3ncns3)ccc21)C(F)(F)F.

What is the InChIKey of [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is ZRZZKVRBACXMIF-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2/c26-25(27,28)22(33)36-24(32-14-5-4-10-21(32)17-7-2-1-3-8-17)13-6-9-18-15-19(11-12-20(18)24)38(34,35)31-23-29-16-30-37-23/h1-3,7-8,11-12,15-16,21H,4-6,9-10,13-14H2,(H,29,30,31)/t21-,24?/m0/s1.

What are the key properties of [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate?

[1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 566.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-phenylpiperidin-1-yl]-6-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135284118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).