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

C22H21F4N3O3S — CID 162534604

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
InChIInChI=1S/C22H21F4N3O3S/c23-15-2-4-21-16(12-15)17(13-33-21)20(30)5-6-27-7-9-28(10-8-27)18-3-1-14(22(24,25)26)11-19(18)29(31)32/h1-4,11-13,20,30H,5-10H2
InChIKeyKQMWYRVXWYQWII-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.21
Rot. Bonds6

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

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 162534604) 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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
PubChem CID162534604
Molecular FormulaC22H21F4N3O3S
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1
InChIInChI=1S/C22H21F4N3O3S/c23-15-2-4-21-16(12-15)17(13-33-21)20(30)5-6-27-7-9-28(10-8-27)18-3-1-14(22(24,25)26)11-19(18)29(31)32/h1-4,11-13,20,30H,5-10H2
InChIKeyKQMWYRVXWYQWII-UHFFFAOYSA-N
XLogP5.21
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (CID 162534604) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCC(O)c2csc3ccc(F)cc23)CC1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The InChIKey is KQMWYRVXWYQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3S/c23-15-2-4-21-16(12-15)17(13-33-21)20(30)5-6-27-7-9-28(10-8-27)18-3-1-14(22(24,25)26)11-19(18)29(31)32/h1-4,11-13,20,30H,5-10H2.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 162534604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).