tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate

C22H25F2NO3S — CID 68682046

IUPACtert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C22H25F2NO3S/c1-21(2,3)28-20(26)25-12-10-22(27,11-13-25)16-14-15(23)8-9-18(16)29-19-7-5-4-6-17(19)24/h4-9,14,27H,10-13H2,1-3H3
InChIKeyFFBZRPNQWMRUQM-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68682046) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68682046
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Nametert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C22H25F2NO3S/c1-21(2,3)28-20(26)25-12-10-22(27,11-13-25)16-14-15(23)8-9-18(16)29-19-7-5-4-6-17(19)24/h4-9,14,27H,10-13H2,1-3H3
InChIKeyFFBZRPNQWMRUQM-UHFFFAOYSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 68682046) is tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FFBZRPNQWMRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-21(2,3)28-20(26)25-12-10-22(27,11-13-25)16-14-15(23)8-9-18(16)29-19-7-5-4-6-17(19)24/h4-9,14,27H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 421.51 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68682046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).