1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C24H24F4N2O3S2 — CID 66582387

About 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66582387) has the molecular formula C24H24F4N2O3S2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 66582387
• Molecular Formula: C24H24F4N2O3S2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.12
• IUPAC Name: 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cc2ccc(F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N2O3S2/c1-23(31,24(26,27)28)18-6-10-20(11-7-18)30-13-12-29(35(32,33)22-3-2-14-34-22)16-21(30)15-17-4-8-19(25)9-5-17/h2-11,14,21,31H,12-13,15-16H2,1H3/t21-,23?/m0/s1
• InChIKey: SZRZQUNKKHINOS-BBQAJUCSSA-N
• XLogP: 4.78
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66582387) is 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cc2ccc(F)cc2)cc1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is SZRZQUNKKHINOS-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H24F4N2O3S2/c1-23(31,24(26,27)28)18-6-10-20(11-7-18)30-13-12-29(35(32,33)22-3-2-14-34-22)16-21(30)15-17-4-8-19(25)9-5-17/h2-11,14,21,31H,12-13,15-16H2,1H3/t21-,23?/m0/s1.

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

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 528.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66582387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).