(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C26H30F3N3O3S2 — CID 66582381

About (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582381) has the molecular formula C26H30F3N3O3S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66582381
• Molecular Formula: C26H30F3N3O3S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.17
• IUPAC Name: (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: CN(Cc1ccccc1)C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F3N3O3S2/c1-25(33,26(27,28)29)21-10-12-22(13-11-21)32-15-14-31(37(34,35)24-9-6-16-36-24)19-23(32)18-30(2)17-20-7-4-3-5-8-20/h3-13,16,23,33H,14-15,17-19H2,1-2H3/t23-,25-/m1/s1
• InChIKey: QKFBFWQSHYUXAZ-ILBGXUMGSA-N
• XLogP: 4.53
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.53
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 (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582381) is (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CN(Cc1ccccc1)C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.

What is the InChIKey of (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is QKFBFWQSHYUXAZ-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H30F3N3O3S2/c1-25(33,26(27,28)29)21-10-12-22(13-11-21)32-15-14-31(37(34,35)24-9-6-16-36-24)19-23(32)18-30(2)17-20-7-4-3-5-8-20/h3-13,16,23,33H,14-15,17-19H2,1-2H3/t23-,25-/m1/s1.

What are the key properties of (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 553.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).