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

C22H28F2N4O5S — CID 122424446

IUPACtert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C22H28F2N4O5S/c1-21(2,3)33-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)34(31,32)18-7-5-6-16(23)12-18/h5-7,12-15H,8-11H2,1-4H3,(H,26,29)
InChIKeyKMIHUEDCCJPGCK-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.21
Rot. Bonds4

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

tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate (PubChem CID 122424446) has the molecular formula C22H28F2N4O5S and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
PubChem CID122424446
Molecular FormulaC22H28F2N4O5S
Molecular Weight498.55 g/mol
Exact Mass498.17
IUPAC Nametert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C22H28F2N4O5S/c1-21(2,3)33-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)34(31,32)18-7-5-6-16(23)12-18/h5-7,12-15H,8-11H2,1-4H3,(H,26,29)
InChIKeyKMIHUEDCCJPGCK-UHFFFAOYSA-N
XLogP4.21
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate with MolForge

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Related Compounds

N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 122430326
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 157096892
deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
CID 159046087
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424290
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 160806713
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430677
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate (CID 122424446) is tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1.
What is the InChIKey of tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
The InChIKey is KMIHUEDCCJPGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O5S/c1-21(2,3)33-20(30)28-14-17(13-25-28)26-19(29)27-10-8-15(9-11-27)22(4,24)34(31,32)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)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 122424446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).