1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide

C36H41BBrF3N6O4 — CID 160840321

IUPAC1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide
SMILESCc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2ccncc2-c2ccc(C(F)(F)F)cc2)CC1.NC(=O)C1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C18H18F3N3O.C11H14BrN3O.C7H9BO2/c19-18(20,21)14-3-1-12(2-4-14)15-11-23-8-5-16(15)24-9-6-13(7-10-24)17(22)25;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-6-2-4-7(5-3-6)8(9)10/h1-5,8,11,13H,6-7,9-10H2,(H2,22,25);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-5,9-10H,1H3
InChIKeySHYDZLCWUYZZHE-UHFFFAOYSA-N
MW769.47 g/mol
LogP4.69
Rot. Bonds6

About 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide

1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide (PubChem CID 160840321) has the molecular formula C36H41BBrF3N6O4 and a molecular weight of 769.47 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide
PubChem CID160840321
Molecular FormulaC36H41BBrF3N6O4
Molecular Weight769.47 g/mol
Exact Mass768.24
IUPAC Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide
SMILESCc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2ccncc2-c2ccc(C(F)(F)F)cc2)CC1.NC(=O)C1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C18H18F3N3O.C11H14BrN3O.C7H9BO2/c19-18(20,21)14-3-1-12(2-4-14)15-11-23-8-5-16(15)24-9-6-13(7-10-24)17(22)25;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-6-2-4-7(5-3-6)8(9)10/h1-5,8,11,13H,6-7,9-10H2,(H2,22,25);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-5,9-10H,1H3
InChIKeySHYDZLCWUYZZHE-UHFFFAOYSA-N
XLogP4.69
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.47
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Bromo-5-(4-(trifluoromethyl)phenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275458
1-[3-Bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
CID 158507166
1-[3-Chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
CID 158614954
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;methane;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 160761899
1-[3,5-Bis(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-[3-bromo-5-(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;(2-methylphenyl)boronic acid
CID 157848670
1-(3-Bromo-5-phenyl-4-pyridinyl)piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;1-(3,5-diphenyl-4-pyridinyl)piperidine-4-carboxamide
CID 158174743
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide
CID 158842674
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;phenylboronic acid;1-(3-phenyl-4-pyridinyl)piperidine-4-carboxamide
CID 160244959
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 160970040

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide (CID 160840321) is 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide is Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2ccncc2-c2ccc(C(F)(F)F)cc2)CC1.NC(=O)C1CCN(c2ccncc2Br)CC1.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide?
The InChIKey is SHYDZLCWUYZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O.C11H14BrN3O.C7H9BO2/c19-18(20,21)14-3-1-12(2-4-14)15-11-23-8-5-16(15)24-9-6-13(7-10-24)17(22)25;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-6-2-4-7(5-3-6)8(9)10/h1-5,8,11,13H,6-7,9-10H2,(H2,22,25);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-5,9-10H,1H3.
What are the key properties of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide?
1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide has a molecular weight of 769.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 160840321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).