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

C20H25F3N2OS — CID 19372938

IUPAC[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol
SMILESOCc1ccc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C20H25F3N2OS/c21-20(22,23)16-4-3-5-17(14-16)25-12-10-24(11-13-25)9-2-1-6-18-7-8-19(15-26)27-18/h3-5,7-8,14,26H,1-2,6,9-13,15H2
InChIKeySLTZNBVDTZBIIM-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.40
Rot. Bonds7

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

[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol (PubChem CID 19372938) has the molecular formula C20H25F3N2OS and a molecular weight of 398.49 g/mol. Its IUPAC name is [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol
PubChem CID19372938
Molecular FormulaC20H25F3N2OS
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol
SMILESOCc1ccc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C20H25F3N2OS/c21-20(22,23)16-4-3-5-17(14-16)25-12-10-24(11-13-25)9-2-1-6-18-7-8-19(15-26)27-18/h3-5,7-8,14,26H,1-2,6,9-13,15H2
InChIKeySLTZNBVDTZBIIM-UHFFFAOYSA-N
XLogP4.40
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.40
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 [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol?
The IUPAC name of [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol (CID 19372938) is [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol is 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]methanol?
The InChIKey is SLTZNBVDTZBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2OS/c21-20(22,23)16-4-3-5-17(14-16)25-12-10-24(11-13-25)9-2-1-6-18-7-8-19(15-26)27-18/h3-5,7-8,14,26H,1-2,6,9-13,15H2.
What are the key properties of [5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol?
[5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]thiophen-2-yl]methanol has a molecular weight of 398.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanol is sourced from PubChem (CID 19372938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).