tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate

C17H26F3N3O4S — CID 122430247

IUPACtert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1
InChIInChI=1S/C17H26F3N3O4S/c1-16(2,3)27-15(24)23-8-6-11(7-9-23)17(4,20)28(25,26)12-10-22(5)21-13(12)14(18)19/h10-11,14H,6-9H2,1-5H3/t17-/m0/s1
InChIKeyOILWHADAOUERGW-KRWDZBQOSA-N
MW425.47 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate (PubChem CID 122430247) has the molecular formula C17H26F3N3O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
PubChem CID122430247
Molecular FormulaC17H26F3N3O4S
Molecular Weight425.47 g/mol
Exact Mass425.16
IUPAC Nametert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1
InChIInChI=1S/C17H26F3N3O4S/c1-16(2,3)27-15(24)23-8-6-11(7-9-23)17(4,20)28(25,26)12-10-22(5)21-13(12)14(18)19/h10-11,14H,6-9H2,1-5H3/t17-/m0/s1
InChIKeyOILWHADAOUERGW-KRWDZBQOSA-N
XLogP3.46
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.46
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;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol
CID 159597469
4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 122484400
tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
CID 122430367
N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
tert-butyl 4-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 163845652
tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride
CID 158298513
tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167439853
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
CID 11453932
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 103851562
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-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
CID 145127382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate (CID 122430247) is tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate is Cn1cc(S(=O)(=O)[C@](C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.
What is the InChIKey of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate?
The InChIKey is OILWHADAOUERGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26F3N3O4S/c1-16(2,3)27-15(24)23-8-6-11(7-9-23)17(4,20)28(25,26)12-10-22(5)21-13(12)14(18)19/h10-11,14H,6-9H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 3.46, 4 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-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122430247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).