1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

C23H28F6N4O3S2 — CID 87058566

About 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (PubChem CID 87058566) has the molecular formula C23H28F6N4O3S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 87058566
• Molecular Formula: C23H28F6N4O3S2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.15
• IUPAC Name: 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCN[C@@H](C(F)(F)F)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H28F6N4O3S2/c1-21(34,23(27,28)29)16-4-6-17(7-5-16)33-11-10-32(38(35,36)20-3-2-12-37-20)14-18(33)13-31-9-8-30-19(15-31)22(24,25)26/h2-7,12,18-19,30,34H,8-11,13-15H2,1H3/t18-,19+,21?/m0/s1
• InChIKey: QKENWZMKZSMELA-KTVLMBSMSA-N
• XLogP: 3.23
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.23
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'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (CID 87058566) is 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCN[C@@H](C(F)(F)F)C2)cc1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is QKENWZMKZSMELA-KTVLMBSMSA-N. The full InChI is InChI=1S/C23H28F6N4O3S2/c1-21(34,23(27,28)29)16-4-6-17(7-5-16)33-11-10-32(38(35,36)20-3-2-12-37-20)14-18(33)13-31-9-8-30-19(15-31)22(24,25)26/h2-7,12,18-19,30,34H,8-11,13-15H2,1H3/t18-,19+,21?/m0/s1.

What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 586.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 87058566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).