tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate

C18H28F3N3O4S — CID 122430367

IUPACtert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCn1cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H28F3N3O4S/c1-16(2,3)28-15(25)24-9-7-12(8-10-24)17(4,5)29(26,27)13-11-23(6)22-14(13)18(19,20)21/h11-12H,7-10H2,1-6H3
InChIKeyWMFGJUZKMDDGMZ-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate (PubChem CID 122430367) has the molecular formula C18H28F3N3O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
PubChem CID122430367
Molecular FormulaC18H28F3N3O4S
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Nametert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCn1cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H28F3N3O4S/c1-16(2,3)28-15(25)24-9-7-12(8-10-24)17(4,5)29(26,27)13-11-23(6)22-14(13)18(19,20)21/h11-12H,7-10H2,1-6H3
InChIKeyWMFGJUZKMDDGMZ-UHFFFAOYSA-N
XLogP3.64
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 163845652
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol
CID 159597469
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
CID 145127382
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-(2-methyl-5-oxo-4,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 166058238
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate (CID 122430367) is tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate is Cn1cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The InChIKey is WMFGJUZKMDDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O4S/c1-16(2,3)28-15(25)24-9-7-12(8-10-24)17(4,5)29(26,27)13-11-23(6)22-14(13)18(19,20)21/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122430367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).