1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

C22H20F6N2O4S — CID 121300124

About 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (PubChem CID 121300124) has the molecular formula C22H20F6N2O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
• PubChem CID: 121300124
• Molecular Formula: C22H20F6N2O4S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.10
• IUPAC Name: 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](C2Cc3ccccc3C2)CC1
• InChI: InChI=1S/C20H19F3N2O2S.C2HF3O2/c21-20(22,23)18(26)16-5-6-17(28-16)19(27)25-9-7-24(8-10-25)15-11-13-3-1-2-4-14(13)12-15;3-2(4,5)1(6)7/h1-6,15H,7-12H2;(H,6,7)
• InChIKey: XGEFAFFFTWHVML-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 81.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?

The IUPAC name of 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (CID 121300124) is 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](C2Cc3ccccc3C2)CC1.

What is the InChIKey of 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?

The InChIKey is XGEFAFFFTWHVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S.C2HF3O2/c21-20(22,23)18(26)16-5-6-17(28-16)19(27)25-9-7-24(8-10-25)15-11-13-3-1-2-4-14(13)12-15;3-2(4,5)1(6)7/h1-6,15H,7-12H2;(H,6,7).

What are the key properties of 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?

1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate has a molecular weight of 522.47 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 121300124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).