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

C30H46Cl2F8N10O7S2 — CID 160545987

IUPACtert-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
SMILESCO.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1.[H]/N=N/N=NCl
InChIInChI=1S/C17H25F4N3O4S.C12H16ClF4N3O2S.CH4O.ClHN4/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;1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2;1-2;1-3-5-4-2/h10-11H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;2H,1H3;2H/b;;;4-2+,5-3?/t16-;11-;;/m11../s1
InChIKeyQXKYGJMRVYHILZ-PVPFOQJQSA-N
MW945.78 g/mol
LogP7.46
Rot. Bonds7

About 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

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 (PubChem CID 160545987) has the molecular formula C30H46Cl2F8N10O7S2 and a molecular weight of 945.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160545987
Molecular FormulaC30H46Cl2F8N10O7S2
Molecular Weight945.78 g/mol
Exact Mass944.22
IUPAC Nametert-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
SMILESCO.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1.[H]/N=N/N=NCl
InChIInChI=1S/C17H25F4N3O4S.C12H16ClF4N3O2S.CH4O.ClHN4/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;1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2;1-2;1-3-5-4-2/h10-11H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;2H,1H3;2H/b;;;4-2+,5-3?/t16-;11-;;/m11../s1
InChIKeyQXKYGJMRVYHILZ-PVPFOQJQSA-N
XLogP7.46
TPSA217.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.78
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
CID 145127382
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430677
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
CID 122430367
3-chloro-5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-1-methylpyrazole
CID 122496672
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
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 (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1.[H]/N=N/N=NCl.
What is the InChIKey of 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?
The InChIKey is QXKYGJMRVYHILZ-PVPFOQJQSA-N. The full InChI is InChI=1S/C17H25F4N3O4S.C12H16ClF4N3O2S.CH4O.ClHN4/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;1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2;1-2;1-3-5-4-2/h10-11H,6-9H2,1-5H3;7-8H,3-6H2,1-2H3;2H,1H3;2H/b;;;4-2+,5-3?/t16-;11-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 945.78 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160545987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).