(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C26H26F4N2O3S2 — CID 123690446

About (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 123690446) has the molecular formula C26H26F4N2O3S2 and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 123690446
• Molecular Formula: C26H26F4N2O3S2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.13
• IUPAC Name: (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2Cc2cccc(F)c2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H26F4N2O3S2/c1-25(33,26(28,29)30)19-9-11-21(12-10-19)32-14-13-31(37(34,35)24-8-3-2-7-23(24)36)17-22(32)16-18-5-4-6-20(27)15-18/h2-12,15,22,33,36H,13-14,16-17H2,1H3/t22-,25+/m1/s1
• InChIKey: YJUSHSHDLPESNL-RDGATRHJSA-N
• XLogP: 5.01
• TPSA: 60.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 123690446) is (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2Cc2cccc(F)c2)cc1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is YJUSHSHDLPESNL-RDGATRHJSA-N. The full InChI is InChI=1S/C26H26F4N2O3S2/c1-25(33,26(28,29)30)19-9-11-21(12-10-19)32-14-13-31(37(34,35)24-8-3-2-7-23(24)36)17-22(32)16-18-5-4-6-20(27)15-18/h2-12,15,22,33,36H,13-14,16-17H2,1H3/t22-,25+/m1/s1.

What are the key properties of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 554.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).