4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine

C17H20F3N3S — CID 46929447

IUPAC4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine
SMILESFC(F)(F)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1
InChIInChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)
InChIKeyHGLGWLWXYRAXPK-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.30
Rot. Bonds5

About 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine

4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine (PubChem CID 46929447) has the molecular formula C17H20F3N3S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine.

Molecular Properties

Compound Name4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine
PubChem CID46929447
Molecular FormulaC17H20F3N3S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine
SMILESFC(F)(F)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1
InChIInChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23)
InChIKeyHGLGWLWXYRAXPK-UHFFFAOYSA-N
XLogP4.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine?
The IUPAC name of 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine (CID 46929447) is 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine.
What is the SMILES notation for 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine?
The canonical SMILES for 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine is FC(F)(F)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1.
What is the InChIKey of 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine?
The InChIKey is HGLGWLWXYRAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-4,9,11-12,15,21H,5-8,10H2,(H,22,23).
What are the key properties of 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine?
4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine has a molecular weight of 355.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidine is sourced from PubChem (CID 46929447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).