9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C25H30F3N3O5S2 — CID 77148332

About 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 77148332) has the molecular formula C25H30F3N3O5S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

• Compound Name: 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
• PubChem CID: 77148332
• Molecular Formula: C25H30F3N3O5S2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.16
• IUPAC Name: 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2C3COCC2CC(=O)C3)cc1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O5S2/c1-24(33,25(26,27)28)17-4-6-18(7-5-17)30-9-8-29(38(34,35)23-3-2-10-37-23)13-21(30)14-31-19-11-22(32)12-20(31)16-36-15-19/h2-7,10,19-21,33H,8-9,11-16H2,1H3
• InChIKey: HKYNHNHWRBWVOS-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?

The IUPAC name of 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 77148332) is 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

What is the SMILES notation for 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?

The canonical SMILES for 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2C3COCC2CC(=O)C3)cc1)C(F)(F)F.

What is the InChIKey of 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?

The InChIKey is HKYNHNHWRBWVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5S2/c1-24(33,25(26,27)28)17-4-6-18(7-5-17)30-9-8-29(38(34,35)23-3-2-10-37-23)13-21(30)14-31-19-11-22(32)12-20(31)16-36-15-19/h2-7,10,19-21,33H,8-9,11-16H2,1H3.

What are the key properties of 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?

9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 573.66 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 77148332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).