tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate

C22H28F2N4O3S — CID 145127456

IUPACtert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)Sc3cccc(F)c3)CC2)cn1
InChIInChI=1S/C22H28F2N4O3S/c1-21(2,3)31-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)32-18-7-5-6-16(23)12-18/h5-7,12-15H,8-11H2,1-4H3,(H,26,29)
InChIKeyLIONQUSZQHFWCK-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate

tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate (PubChem CID 145127456) has the molecular formula C22H28F2N4O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
PubChem CID145127456
Molecular FormulaC22H28F2N4O3S
Molecular Weight466.55 g/mol
Exact Mass466.19
IUPAC Nametert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)Sc3cccc(F)c3)CC2)cn1
InChIInChI=1S/C22H28F2N4O3S/c1-21(2,3)31-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)32-18-7-5-6-16(23)12-18/h5-7,12-15H,8-11H2,1-4H3,(H,26,29)
InChIKeyLIONQUSZQHFWCK-UHFFFAOYSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate (CID 145127456) is tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)Sc3cccc(F)c3)CC2)cn1.
What is the InChIKey of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The InChIKey is LIONQUSZQHFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3S/c1-21(2,3)31-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)32-18-7-5-6-16(23)12-18/h5-7,12-15H,8-11H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfanylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 145127456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).