tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane

C46H62BrF2N11O8 — CID 160516225

IUPACtert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane
SMILESCC(C)OO.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C22H27FN6O3.C21H27BrFN5O3.C3H8O2/c1-14-19(30)29(12-16-10-17(23)8-7-15(16)11-24)20(27-26-14)28-9-5-6-18(13-28)25-21(31)32-22(2,3)4;1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4;1-3(2)5-4/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,31);7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30);3-4H,1-2H3/t18-;16-;/m11./s1
InChIKeyQTROXOUHYBFDLC-AVKAUUGGSA-N
MW1014.97 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane

tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane (PubChem CID 160516225) has the molecular formula C46H62BrF2N11O8 and a molecular weight of 1014.97 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane
PubChem CID160516225
Molecular FormulaC46H62BrF2N11O8
Molecular Weight1014.97 g/mol
Exact Mass1013.39
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane
SMILESCC(C)OO.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C22H27FN6O3.C21H27BrFN5O3.C3H8O2/c1-14-19(30)29(12-16-10-17(23)8-7-15(16)11-24)20(27-26-14)28-9-5-6-18(13-28)25-21(31)32-22(2,3)4;1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4;1-3(2)5-4/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,31);7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30);3-4H,1-2H3/t18-;16-;/m11./s1
InChIKeyQTROXOUHYBFDLC-AVKAUUGGSA-N
XLogP6.77
TPSA231.95 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.97
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane (CID 160516225) is tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane is CC(C)OO.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O.Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane?
The InChIKey is QTROXOUHYBFDLC-AVKAUUGGSA-N. The full InChI is InChI=1S/C22H27FN6O3.C21H27BrFN5O3.C3H8O2/c1-14-19(30)29(12-16-10-17(23)8-7-15(16)11-24)20(27-26-14)28-9-5-6-18(13-28)25-21(31)32-22(2,3)4;1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4;1-3(2)5-4/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,31);7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30);3-4H,1-2H3/t18-;16-;/m11./s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane?
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane has a molecular weight of 1014.97 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-cyano-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate;2-hydroperoxypropane is sourced from PubChem (CID 160516225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).