tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C24H28F3NO3S — CID 68683142

IUPACtert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H28F3NO3S/c1-16-5-8-18(9-6-16)32-20-10-7-17(24(25,26)27)15-19(20)23(30)11-13-28(14-12-23)21(29)31-22(2,3)4/h5-10,15,30H,11-14H2,1-4H3
InChIKeyKLYMEYHEVPPMLT-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.38
Rot. Bonds3

About tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 68683142) has the molecular formula C24H28F3NO3S and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID68683142
Molecular FormulaC24H28F3NO3S
Molecular Weight467.55 g/mol
Exact Mass467.17
IUPAC Nametert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H28F3NO3S/c1-16-5-8-18(9-6-16)32-20-10-7-17(24(25,26)27)15-19(20)23(30)11-13-28(14-12-23)21(29)31-22(2,3)4/h5-10,15,30H,11-14H2,1-4H3
InChIKeyKLYMEYHEVPPMLT-UHFFFAOYSA-N
XLogP6.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 68683142) is tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate is Cc1ccc(Sc2ccc(C(F)(F)F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is KLYMEYHEVPPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3S/c1-16-5-8-18(9-6-16)32-20-10-7-17(24(25,26)27)15-19(20)23(30)11-13-28(14-12-23)21(29)31-22(2,3)4/h5-10,15,30H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68683142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).