2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H32F3N3O4S2 — CID 88876451

About 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 88876451) has the molecular formula C25H32F3N3O4S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 88876451
• Molecular Formula: C25H32F3N3O4S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCC[C@H](O)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O4S2/c1-24(33,25(26,27)28)18-8-10-19(11-9-18)31-14-13-30(37(34,35)23-7-3-2-6-22(23)36)16-20(31)15-29-12-4-5-21(32)17-29/h2-3,7-11,20-21,32-33H,4-6,12-17H2,1H3/t20-,21-,24-/m0/s1
• InChIKey: IPMVSSNUNILGNA-HFMPRLQTSA-N
• XLogP: 2.95
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The IUPAC name of 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 88876451) is 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

What is the SMILES notation for 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The canonical SMILES for 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCC[C@H](O)C2)cc1)C(F)(F)F.

What is the InChIKey of 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The InChIKey is IPMVSSNUNILGNA-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H32F3N3O4S2/c1-24(33,25(26,27)28)18-8-10-19(11-9-18)31-14-13-30(37(34,35)23-7-3-2-6-22(23)36)16-20(31)15-29-12-4-5-21(32)17-29/h2-3,7-11,20-21,32-33H,4-6,12-17H2,1H3/t20-,21-,24-/m0/s1.

What are the key properties of 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 559.68 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88876451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).