tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate

C23H26F3NO2S — CID 58149947

IUPACtert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)c(F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H26F3NO2S/c1-14-5-7-18(17(25)13-14)30-19-8-6-16(24)21(26)20(19)15-9-11-27(12-10-15)22(28)29-23(2,3)4/h5-8,13,15H,9-12H2,1-4H3
InChIKeyAUAHVIBBYHKQJP-UHFFFAOYSA-N
MW437.53 g/mol
LogP6.68
Rot. Bonds3

About tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate

tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate (PubChem CID 58149947) has the molecular formula C23H26F3NO2S and a molecular weight of 437.53 g/mol. Its IUPAC name is tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
PubChem CID58149947
Molecular FormulaC23H26F3NO2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Nametert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)c(F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C23H26F3NO2S/c1-14-5-7-18(17(25)13-14)30-19-8-6-16(24)21(26)20(19)15-9-11-27(12-10-15)22(28)29-23(2,3)4/h5-8,13,15H,9-12H2,1-4H3
InChIKeyAUAHVIBBYHKQJP-UHFFFAOYSA-N
XLogP6.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate (CID 58149947) is tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate is Cc1ccc(Sc2ccc(F)c(F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
The InChIKey is AUAHVIBBYHKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2S/c1-14-5-7-18(17(25)13-14)30-19-8-6-16(24)21(26)20(19)15-9-11-27(12-10-15)22(28)29-23(2,3)4/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58149947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).