1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol

C22H21F4N3O3S — CID 162534603

About 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 162534603) has the molecular formula C22H21F4N3O3S and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
• PubChem CID: 162534603
• Molecular Formula: C22H21F4N3O3S
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.12
• IUPAC Name: 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
• SMILES: O=[N+]([O-])c1ccc(N2CCN(CCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F4N3O3S/c23-14-1-4-21-16(11-14)17(13-33-21)20(30)5-6-27-7-9-28(10-8-27)19-3-2-15(29(31)32)12-18(19)22(24,25)26/h1-4,11-13,20,30H,5-10H2
• InChIKey: OLQGKHZBBJPKSY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?

The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (CID 162534603) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?

The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(N2CCN(CCC(O)c3csc4ccc(F)cc34)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?

The InChIKey is OLQGKHZBBJPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3S/c23-14-1-4-21-16(11-14)17(13-33-21)20(30)5-6-27-7-9-28(10-8-27)19-3-2-15(29(31)32)12-18(19)22(24,25)26/h1-4,11-13,20,30H,5-10H2.

What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol has a molecular weight of 483.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 162534603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).