oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine

C24H28F3NO4S — CID 68917803

IUPACoxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26F3NS.C2H2O4/c23-22(24,25)19-6-4-16(5-7-19)17-8-12-26(13-9-17)14-10-18-2-1-3-21-20(18)11-15-27-21;3-1(4)2(5)6/h4-7,11,15,17-18H,1-3,8-10,12-14H2;(H,3,4)(H,5,6)
InChIKeyJPKLTJQFSDEEOL-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.61
Rot. Bonds4

About oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine

oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 68917803) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID68917803
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Nameoxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26F3NS.C2H2O4/c23-22(24,25)19-6-4-16(5-7-19)17-8-12-26(13-9-17)14-10-18-2-1-3-21-20(18)11-15-27-21;3-1(4)2(5)6/h4-7,11,15,17-18H,1-3,8-10,12-14H2;(H,3,4)(H,5,6)
InChIKeyJPKLTJQFSDEEOL-UHFFFAOYSA-N
XLogP5.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
1-[2-(4,5,6,7-Tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 57855412
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
10-[2-(4,5,6,7-Tetrahydro-1-benzothiophen-4-yl)ethyl]-7-[4-(trifluoromethyl)phenyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
CID 145736277
4-Benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154887526
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-6-carbonitrile;oxalic acid
CID 9928830
Oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 24983467
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
CID 24983487
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
CID 24983488
N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
CID 24983510
Oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
CID 68912431
Oxalic acid;1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[indene-1,4'-piperidine]
CID 68912588

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine (CID 68917803) is oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine is FC(F)(F)c1ccc(C2CCN(CCC3CCCc4sccc43)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is JPKLTJQFSDEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NS.C2H2O4/c23-22(24,25)19-6-4-16(5-7-19)17-8-12-26(13-9-17)14-10-18-2-1-3-21-20(18)11-15-27-21;3-1(4)2(5)6/h4-7,11,15,17-18H,1-3,8-10,12-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 483.55 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 68917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).