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

C22H22F3N3O3S — CID 71591341

IUPAC1-(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)c2csc3ccccc23)CC1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)15-5-6-18(19(13-15)28(30)31)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14,20,29H,7-12H2
InChIKeyOOISGQHUXHJXDL-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.07
Rot. Bonds6

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

1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (PubChem CID 71591341) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
PubChem CID71591341
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name1-(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)c2csc3ccccc23)CC1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)15-5-6-18(19(13-15)28(30)31)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14,20,29H,7-12H2
InChIKeyOOISGQHUXHJXDL-UHFFFAOYSA-N
XLogP5.07
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.07
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-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol (CID 71591341) is 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-(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)c2csc3ccccc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
The InChIKey is OOISGQHUXHJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)15-5-6-18(19(13-15)28(30)31)27-11-9-26(10-12-27)8-7-20(29)17-14-32-21-4-2-1-3-16(17)21/h1-6,13-14,20,29H,7-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol?
1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol has a molecular weight of 465.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 71591341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).