tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid

C45H62BBrF2N6O6 — CID 158554007

IUPACtert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1.Cc1cc(B(O)O)ccn1
InChIInChI=1S/C22H28FN3O2.C16H22BrFN2O2.C6H8BNO2.CH4/c1-16-13-18(7-8-24-16)17-5-6-19(20(23)14-17)15-25-9-11-26(12-10-25)21(27)28-22(2,3)4;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-5-4-6(7(9)10)2-3-8-5;/h5-8,13-14H,9-12,15H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;2-4,9-10H,1H3;1H4
InChIKeyHQBFDANKUPHLIV-UHFFFAOYSA-N
MW911.74 g/mol
LogP7.60
Rot. Bonds6

About tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid

tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid (PubChem CID 158554007) has the molecular formula C45H62BBrF2N6O6 and a molecular weight of 911.74 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
PubChem CID158554007
Molecular FormulaC45H62BBrF2N6O6
Molecular Weight911.74 g/mol
Exact Mass910.40
IUPAC Nametert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1.Cc1cc(B(O)O)ccn1
InChIInChI=1S/C22H28FN3O2.C16H22BrFN2O2.C6H8BNO2.CH4/c1-16-13-18(7-8-24-16)17-5-6-19(20(23)14-17)15-25-9-11-26(12-10-25)21(27)28-22(2,3)4;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-5-4-6(7(9)10)2-3-8-5;/h5-8,13-14H,9-12,15H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;2-4,9-10H,1H3;1H4
InChIKeyHQBFDANKUPHLIV-UHFFFAOYSA-N
XLogP7.60
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.74
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
3-[1-(5-Bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 157273502
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157612364
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157742798
[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate
CID 158556278
2-(4-Bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4-phenyl-6-pyridin-2-ylpyridine
CID 159079771
tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
CID 159453458
5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159566132
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
potassium;3-(4-bromophenyl)pyridine;tert-butyl N-[2-(4-pyridin-3-ylphenyl)ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
CID 159737501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid?
The IUPAC name of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid (CID 158554007) is tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid is C.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1.Cc1cc(B(O)O)ccn1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid?
The InChIKey is HQBFDANKUPHLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.C16H22BrFN2O2.C6H8BNO2.CH4/c1-16-13-18(7-8-24-16)17-5-6-19(20(23)14-17)15-25-9-11-26(12-10-25)21(27)28-22(2,3)4;1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-5-4-6(7(9)10)2-3-8-5;/h5-8,13-14H,9-12,15H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;2-4,9-10H,1H3;1H4.
What are the key properties of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid?
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid has a molecular weight of 911.74 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 158554007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).