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

C17H27F4N3O4S — CID 145127382

IUPACtert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
SMILESC[C@@H](C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(C(F)(F)F)nn1C.F
InChIInChI=1S/C17H26F3N3O4S.FH/c1-11(12-6-8-23(9-7-12)15(24)27-16(2,3)4)28(25,26)14-10-13(17(18,19)20)21-22(14)5;/h10-12H,6-9H2,1-5H3;1H/t11-;/m0./s1
InChIKeyVJAVPEIEWSZLHT-MERQFXBCSA-N
MW445.48 g/mol
LogP3.40
Rot. Bonds3

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

tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride (PubChem CID 145127382) has the molecular formula C17H27F4N3O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
PubChem CID145127382
Molecular FormulaC17H27F4N3O4S
Molecular Weight445.48 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
SMILESC[C@@H](C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(C(F)(F)F)nn1C.F
InChIInChI=1S/C17H26F3N3O4S.FH/c1-11(12-6-8-23(9-7-12)15(24)27-16(2,3)4)28(25,26)14-10-13(17(18,19)20)21-22(14)5;/h10-12H,6-9H2,1-5H3;1H/t11-;/m0./s1
InChIKeyVJAVPEIEWSZLHT-MERQFXBCSA-N
XLogP3.40
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine;methanol
CID 160545987
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
CID 145127359
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 163845652
tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155674400
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride?
The IUPAC name of tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride (CID 145127382) is tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride?
The canonical SMILES for tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride is C[C@@H](C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(C(F)(F)F)nn1C.F.
What is the InChIKey of tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride?
The InChIKey is VJAVPEIEWSZLHT-MERQFXBCSA-N. The full InChI is InChI=1S/C17H26F3N3O4S.FH/c1-11(12-6-8-23(9-7-12)15(24)27-16(2,3)4)28(25,26)14-10-13(17(18,19)20)21-22(14)5;/h10-12H,6-9H2,1-5H3;1H/t11-;/m0./s1.
What are the key properties of tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride?
tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride has a molecular weight of 445.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride is sourced from PubChem (CID 145127382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).