tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate

C17H25F4N3O4S — CID 122424391

IUPACtert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25F4N3O4S/c1-15(2,3)28-14(25)24-8-6-11(7-9-24)16(4,18)29(26,27)13-10-12(17(19,20)21)22-23(13)5/h10-11H,6-9H2,1-5H3
InChIKeyHLSVMEYDVJFCJZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate

tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate (PubChem CID 122424391) has the molecular formula C17H25F4N3O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate
PubChem CID122424391
Molecular FormulaC17H25F4N3O4S
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Nametert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25F4N3O4S/c1-15(2,3)28-14(25)24-8-6-11(7-9-24)16(4,18)29(26,27)13-10-12(17(19,20)21)22-23(13)5/h10-11H,6-9H2,1-5H3
InChIKeyHLSVMEYDVJFCJZ-UHFFFAOYSA-N
XLogP3.55
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate (CID 122424391) is tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate is Cn1nc(C(F)(F)F)cc1S(=O)(=O)C(C)(F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate?
The InChIKey is HLSVMEYDVJFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F4N3O4S/c1-15(2,3)28-14(25)24-8-6-11(7-9-24)16(4,18)29(26,27)13-10-12(17(19,20)21)22-23(13)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122424391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).