1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one

C23H28F3N3O4S2 — CID 66582674

About 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one

1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one (PubChem CID 66582674) has the molecular formula C23H28F3N3O4S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one.

Molecular Properties

• Compound Name: 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
• PubChem CID: 66582674
• Molecular Formula: C23H28F3N3O4S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.15
• IUPAC Name: 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
• SMILES: C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC(=O)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O4S2/c1-22(31,23(24,25)26)17-4-6-18(7-5-17)29-13-12-28(35(32,33)21-3-2-14-34-21)16-19(29)15-27-10-8-20(30)9-11-27/h2-7,14,19,31H,8-13,15-16H2,1H3/t19-,22+/m0/s1
• InChIKey: UFOQKBHBJTWGRZ-SIKLNZKXSA-N
• XLogP: 3.06
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one?

The IUPAC name of 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one (CID 66582674) is 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one.

What is the SMILES notation for 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one?

The canonical SMILES for 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one is C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC(=O)CC2)cc1)C(F)(F)F.

What is the InChIKey of 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one?

The InChIKey is UFOQKBHBJTWGRZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H28F3N3O4S2/c1-22(31,23(24,25)26)17-4-6-18(7-5-17)29-13-12-28(35(32,33)21-3-2-14-34-21)16-19(29)15-27-10-8-20(30)9-11-27/h2-7,14,19,31H,8-13,15-16H2,1H3/t19-,22+/m0/s1.

What are the key properties of 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one?

1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one has a molecular weight of 531.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one is sourced from PubChem (CID 66582674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).