tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate

C22H24F3NO3S — CID 68681704

IUPACtert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H24F3NO3S/c1-21(2,3)29-20(27)26-10-8-22(28,9-11-26)16-12-14(23)4-6-18(16)30-19-7-5-15(24)13-17(19)25/h4-7,12-13,28H,8-11H2,1-3H3
InChIKeyMJQMEWHHNZFTCN-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.47
Rot. Bonds3

About tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68681704) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68681704
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H24F3NO3S/c1-21(2,3)29-20(27)26-10-8-22(28,9-11-26)16-12-14(23)4-6-18(16)30-19-7-5-15(24)13-17(19)25/h4-7,12-13,28H,8-11H2,1-3H3
InChIKeyMJQMEWHHNZFTCN-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate (CID 68681704) is tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cc(F)ccc2Sc2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MJQMEWHHNZFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-21(2,3)29-20(27)26-10-8-22(28,9-11-26)16-12-14(23)4-6-18(16)30-19-7-5-15(24)13-17(19)25/h4-7,12-13,28H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68681704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).