4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid

C22H24F3NO4S — CID 68685096

IUPAC4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F3NS.C2H2O4/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15;3-1(4)2(5)6/h3-6,11-12,15,24H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNKNNGSYCQAWJHC-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.10
Rot. Bonds3

About 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid

4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid (PubChem CID 68685096) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid
PubChem CID68685096
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22F3NS.C2H2O4/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15;3-1(4)2(5)6/h3-6,11-12,15,24H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNKNNGSYCQAWJHC-UHFFFAOYSA-N
XLogP5.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid (CID 68685096) is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid is Cc1ccc(Sc2ccc(C(F)(F)F)cc2C2CCNCC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid?
The InChIKey is NKNNGSYCQAWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NS.C2H2O4/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15;3-1(4)2(5)6/h3-6,11-12,15,24H,7-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid?
4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid has a molecular weight of 455.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid is sourced from PubChem (CID 68685096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).