4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid

C20H24F3NO2S — CID 154887526

IUPAC4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CC2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C18H23NS.C2HF3O2/c1-2-5-16(6-3-1)15-17-8-11-19(12-9-17)13-10-18-7-4-14-20-18;3-2(4,5)1(6)7/h1-7,14,17H,8-13,15H2;(H,6,7)
InChIKeyITJIRIFURXCCBQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.88
Rot. Bonds5

About 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid

4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154887526) has the molecular formula C20H24F3NO2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID154887526
Molecular FormulaC20H24F3NO2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CC2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C18H23NS.C2HF3O2/c1-2-5-16(6-3-1)15-17-8-11-19(12-9-17)13-10-18-7-4-14-20-18;3-2(4,5)1(6)7/h1-7,14,17H,8-13,15H2;(H,6,7)
InChIKeyITJIRIFURXCCBQ-UHFFFAOYSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Z)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45260177
1-[4-(Thiophen-2-YL)piperidin-1-YL]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 71807062
2-((r)-2-Methyl-4-((r)-thiophen-2-yl(3-(trifluoromethyl)phenyl)methyl)-piperazin-1-yl)acetic acid
CID 25063653
1-(Thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 46089306
1-(Thiophen-2-ylmethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
CID 46089344
4-[[2-[(2-Fluorophenyl)methyl]thiophen-3-yl]methyl]-1-methylpiperidine
CID 19784424
1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048943
2-[2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063652
2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063654
1-[4-(2-Fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 53669283
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
2-[(2R)-2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68928001

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid (CID 154887526) is 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CC2CCN(CCc3cccs3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is ITJIRIFURXCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS.C2HF3O2/c1-2-5-16(6-3-1)15-17-8-11-19(12-9-17)13-10-18-7-4-14-20-18;3-2(4,5)1(6)7/h1-7,14,17H,8-13,15H2;(H,6,7).
What are the key properties of 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 399.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).