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

C16H23F4N3O2S — CID 163845652

IUPACtert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1cc(SC(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C16H23F4N3O2S/c1-15(2,3)25-14(24)23-7-5-10(6-8-23)13(17)26-11-9-22(4)21-12(11)16(18,19)20/h9-10,13H,5-8H2,1-4H3
InChIKeyOPXIRZXDFJOYRB-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.47
Rot. Bonds3

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

tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 163845652) has the molecular formula C16H23F4N3O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID163845652
Molecular FormulaC16H23F4N3O2S
Molecular Weight397.44 g/mol
Exact Mass397.14
IUPAC Nametert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1cc(SC(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C16H23F4N3O2S/c1-15(2,3)25-14(24)23-7-5-10(6-8-23)13(17)26-11-9-22(4)21-12(11)16(18,19)20/h9-10,13H,5-8H2,1-4H3
InChIKeyOPXIRZXDFJOYRB-UHFFFAOYSA-N
XLogP4.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
CID 122430367
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
CID 145127382
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate (CID 163845652) is tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate is Cn1cc(SC(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is OPXIRZXDFJOYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F4N3O2S/c1-15(2,3)25-14(24)23-7-5-10(6-8-23)13(17)26-11-9-22(4)21-12(11)16(18,19)20/h9-10,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163845652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).