4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid

C25H27F6NO4S — CID 87621933

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
SMILESFC(F)(F)c1cc(C2CCN(CCC3CCCc4sccc43)CC2)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H25F6NS.C2H2O4/c24-22(25,26)18-12-17(13-19(14-18)23(27,28)29)15-4-8-30(9-5-15)10-6-16-2-1-3-21-20(16)7-11-31-21;3-1(4)2(5)6/h7,11-16H,1-6,8-10H2;(H,3,4)(H,5,6)
InChIKeyUNHYFAOKPFKSIF-UHFFFAOYSA-N
MW551.55 g/mol
LogP6.63
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid

4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid (PubChem CID 87621933) has the molecular formula C25H27F6NO4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
PubChem CID87621933
Molecular FormulaC25H27F6NO4S
Molecular Weight551.55 g/mol
Exact Mass551.16
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
SMILESFC(F)(F)c1cc(C2CCN(CCC3CCCc4sccc43)CC2)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H25F6NS.C2H2O4/c24-22(25,26)18-12-17(13-19(14-18)23(27,28)29)15-4-8-30(9-5-15)10-6-16-2-1-3-21-20(16)7-11-31-21;3-1(4)2(5)6/h7,11-16H,1-6,8-10H2;(H,3,4)(H,5,6)
InChIKeyUNHYFAOKPFKSIF-UHFFFAOYSA-N
XLogP6.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 56.63
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
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 57855413
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
7-[3,5-Bis(trifluoromethyl)phenyl]-10-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,4-dioxa-10-azaspiro[4.5]decane-2,3-dione
CID 145736304
4-Benzyl-1-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154887526
4-(6-Fluoro-1-benzothiophen-7-yl)-3-methylpiperidine;oxalic acid
CID 9862723
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 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid (CID 87621933) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid is FC(F)(F)c1cc(C2CCN(CCC3CCCc4sccc43)CC2)cc(C(F)(F)F)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
The InChIKey is UNHYFAOKPFKSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NS.C2H2O4/c24-22(25,26)18-12-17(13-19(14-18)23(27,28)29)15-4-8-30(9-5-15)10-6-16-2-1-3-21-20(16)7-11-31-21;3-1(4)2(5)6/h7,11-16H,1-6,8-10H2;(H,3,4)(H,5,6).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid?
4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid has a molecular weight of 551.55 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 87621933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).