1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C25H24F6N2O4S2 — CID 87058562

About 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 87058562) has the molecular formula C25H24F6N2O4S2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 87058562
• Molecular Formula: C25H24F6N2O4S2
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.11
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: COc1ccccc1C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C25H24F6N2O4S2/c1-37-21-6-3-2-5-17(21)15-20-16-32(39(35,36)22-7-4-14-38-22)12-13-33(20)19-10-8-18(9-11-19)23(34,24(26,27)28)25(29,30)31/h2-11,14,20,34H,12-13,15-16H2,1H3/t20-/m1/s1
• InChIKey: YBCJQAJGJLGUHB-HXUWFJFHSA-N
• XLogP: 5.19
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 87058562) is 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

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

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is COc1ccccc1C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

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

The InChIKey is YBCJQAJGJLGUHB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24F6N2O4S2/c1-37-21-6-3-2-5-17(21)15-20-16-32(39(35,36)22-7-4-14-38-22)12-13-33(20)19-10-8-18(9-11-19)23(34,24(26,27)28)25(29,30)31/h2-11,14,20,34H,12-13,15-16H2,1H3/t20-/m1/s1.

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

1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 594.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 87058562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).