4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C21H23F3N2OS — CID 2234329

IUPAC4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C21H23F3N2OS/c22-21(23,24)18-8-4-7-17(15-18)20(27)10-13-26(14-11-20)19(28)25-12-9-16-5-2-1-3-6-16/h1-8,15,27H,9-14H2,(H,25,28)
InChIKeyHBXMBJQYAUHKMM-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.11
Rot. Bonds4

About 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 2234329) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID2234329
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C21H23F3N2OS/c22-21(23,24)18-8-4-7-17(15-18)20(27)10-13-26(14-11-20)19(28)25-12-9-16-5-2-1-3-6-16/h1-8,15,27H,9-14H2,(H,25,28)
InChIKeyHBXMBJQYAUHKMM-UHFFFAOYSA-N
XLogP4.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 2234329) is 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is OC1(c2cccc(C(F)(F)F)c2)CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is HBXMBJQYAUHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c22-21(23,24)18-8-4-7-17(15-18)20(27)10-13-26(14-11-20)19(28)25-12-9-16-5-2-1-3-6-16/h1-8,15,27H,9-14H2,(H,25,28).
What are the key properties of 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 408.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 2234329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).