1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride

C25H25ClF6N2O3S2 — CID 86670320

About 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride

1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride (PubChem CID 86670320) has the molecular formula C25H25ClF6N2O3S2 and a molecular weight of 615.06 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride
• PubChem CID: 86670320
• Molecular Formula: C25H25ClF6N2O3S2
• Molecular Weight: 615.06 g/mol
• Exact Mass: 614.09
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride
• SMILES: Cc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cl
• InChI: InChI=1S/C25H24F6N2O3S2.ClH/c1-17-4-6-18(7-5-17)15-21-16-32(38(35,36)22-3-2-14-37-22)12-13-33(21)20-10-8-19(9-11-20)23(34,24(26,27)28)25(29,30)31;/h2-11,14,21,34H,12-13,15-16H2,1H3;1H/t21-;/m0./s1
• InChIKey: BOVAFLRPORCBBW-BOXHHOBZSA-N
• XLogP: 5.91
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.06
LogP ≤ 5	5.91
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 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride (CID 86670320) is 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride is Cc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cl.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride?

The InChIKey is BOVAFLRPORCBBW-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H24F6N2O3S2.ClH/c1-17-4-6-18(7-5-17)15-21-16-32(38(35,36)22-3-2-14-37-22)12-13-33(21)20-10-8-19(9-11-20)23(34,24(26,27)28)25(29,30)31;/h2-11,14,21,34H,12-13,15-16H2,1H3;1H/t21-;/m0./s1.

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride?

1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride has a molecular weight of 615.06 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride is sourced from PubChem (CID 86670320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).