[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate

C22H27F3N2O2S — CID 19372955

IUPAC[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C22H27F3N2O2S/c1-17(28)29-16-21-9-8-20(30-21)7-2-3-10-26-11-13-27(14-12-26)19-6-4-5-18(15-19)22(23,24)25/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3
InChIKeyBDLWCSCZAQSULT-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.97
Rot. Bonds8

About [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate

[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate (PubChem CID 19372955) has the molecular formula C22H27F3N2O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate
PubChem CID19372955
Molecular FormulaC22H27F3N2O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC Name[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C22H27F3N2O2S/c1-17(28)29-16-21-9-8-20(30-21)7-2-3-10-26-11-13-27(14-12-26)19-6-4-5-18(15-19)22(23,24)25/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3
InChIKeyBDLWCSCZAQSULT-UHFFFAOYSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate?
The IUPAC name of [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate (CID 19372955) is [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate.
What is the SMILES notation for [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate?
The canonical SMILES for [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate is CC(=O)OCc1ccc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate?
The InChIKey is BDLWCSCZAQSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2S/c1-17(28)29-16-21-9-8-20(30-21)7-2-3-10-26-11-13-27(14-12-26)19-6-4-5-18(15-19)22(23,24)25/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3.
What are the key properties of [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate?
[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate has a molecular weight of 440.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methyl acetate is sourced from PubChem (CID 19372955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).