1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid

C47H50BBrF6N6O2 — CID 159347703

IUPAC1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCNC(c3ccccc3)C2)cn1.C.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3.C16H18BrN3.C7H6BF3O2.CH4/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-28-21)15-29-13-12-27-22(16-29)18-6-2-1-3-7-18;17-16-7-6-13(10-19-16)11-20-9-8-18-15(12-20)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13;/h1-11,14,22,27H,12-13,15-16H2;1-7,10,15,18H,8-9,11-12H2;1-4,12-13H;1H4
InChIKeyLGXZNRJLZSXHQD-UHFFFAOYSA-N
MW935.66 g/mol
LogP8.93
Rot. Bonds8

About 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid

1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159347703) has the molecular formula C47H50BBrF6N6O2 and a molecular weight of 935.66 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID159347703
Molecular FormulaC47H50BBrF6N6O2
Molecular Weight935.66 g/mol
Exact Mass934.32
IUPAC Name1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESBrc1ccc(CN2CCNC(c3ccccc3)C2)cn1.C.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3.C16H18BrN3.C7H6BF3O2.CH4/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-28-21)15-29-13-12-27-22(16-29)18-6-2-1-3-7-18;17-16-7-6-13(10-19-16)11-20-9-8-18-15(12-20)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13;/h1-11,14,22,27H,12-13,15-16H2;1-7,10,15,18H,8-9,11-12H2;1-4,12-13H;1H4
InChIKeyLGXZNRJLZSXHQD-UHFFFAOYSA-N
XLogP8.93
TPSA96.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.66
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
1-[(6-Bromopyridin-3-yl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]piperazine
CID 157255670
6-bromo-4,4-difluoro-2,3-dihydro-1H-naphthalene;3-[(2S)-1-(6-bromo-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl)piperidin-2-yl]pyridine;1,6-dibromo-4,4-difluoro-2,3-dihydro-1H-naphthalene;methane;3-[(2S)-piperidin-2-yl]pyridine
CID 157653641
N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
CID 158742860
2-bromo-5-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]pyridine;5-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-methyl-2-(trifluoromethyl)pyridine;palladium
CID 159260015
2-[(4-Bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid
CID 161028664
5-(4-Fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
CID 159775106
2-Bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
CID 157372373
5-Bromo-2-phenylpyridine;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-phenylpyridine
CID 157430511
[4-(9-Bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(10-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;ethane
CID 157918150
2-(3-Bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
CID 158178789
2-Bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 158271684

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid (CID 159347703) is 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid is Brc1ccc(CN2CCNC(c3ccccc3)C2)cn1.C.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cn1.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LGXZNRJLZSXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3.C16H18BrN3.C7H6BF3O2.CH4/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-28-21)15-29-13-12-27-22(16-29)18-6-2-1-3-7-18;17-16-7-6-13(10-19-16)11-20-9-8-18-15(12-20)14-4-2-1-3-5-14;9-7(10,11)5-3-1-2-4-6(5)8(12)13;/h1-11,14,22,27H,12-13,15-16H2;1-7,10,15,18H,8-9,11-12H2;1-4,12-13H;1H4.
What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid?
1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 935.66 g/mol, XLogP of 8.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159347703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).