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

C23H27F2NO3S — CID 68683738

IUPACtert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27F2NO3S/c1-15-5-7-20(18(25)13-15)30-19-8-6-16(24)14-17(19)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3
InChIKeyRAGALMLTUIAYIU-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.64
Rot. Bonds3

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

tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68683738) has the molecular formula C23H27F2NO3S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68683738
Molecular FormulaC23H27F2NO3S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27F2NO3S/c1-15-5-7-20(18(25)13-15)30-19-8-6-16(24)14-17(19)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3
InChIKeyRAGALMLTUIAYIU-UHFFFAOYSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 68683738) is tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is Cc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RAGALMLTUIAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO3S/c1-15-5-7-20(18(25)13-15)30-19-8-6-16(24)14-17(19)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 5.64, 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-fluoro-4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68683738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).