4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide

C26H28F3N3OS — CID 155542687

IUPAC4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide
SMILESO=C(NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H28F3N3OS/c27-26(28,29)23-7-9-24(10-8-23)32-16-14-31(15-17-32)13-2-1-12-30-25(33)21-5-3-20(4-6-21)22-11-18-34-19-22/h3-11,18-19H,1-2,12-17H2,(H,30,33)
InChIKeyBUJDRHDSUWKHNQ-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.77
Rot. Bonds8

About 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide

4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide (PubChem CID 155542687) has the molecular formula C26H28F3N3OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide
PubChem CID155542687
Molecular FormulaC26H28F3N3OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC Name4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide
SMILESO=C(NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H28F3N3OS/c27-26(28,29)23-7-9-24(10-8-23)32-16-14-31(15-17-32)13-2-1-12-30-25(33)21-5-3-20(4-6-21)22-11-18-34-19-22/h3-11,18-19H,1-2,12-17H2,(H,30,33)
InChIKeyBUJDRHDSUWKHNQ-UHFFFAOYSA-N
XLogP5.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide (CID 155542687) is 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide is O=C(NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide?
The InChIKey is BUJDRHDSUWKHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS/c27-26(28,29)23-7-9-24(10-8-23)32-16-14-31(15-17-32)13-2-1-12-30-25(33)21-5-3-20(4-6-21)22-11-18-34-19-22/h3-11,18-19H,1-2,12-17H2,(H,30,33).
What are the key properties of 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide?
4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-N-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 155542687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).