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

C36H42BBrF2N6O4 — CID 160970040

IUPAC1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
SMILESCc1cc(-c2cnccc2N2CCC(C(N)=O)CC2)ccc1F.Cc1cc(B(O)O)ccc1F.NC(=O)C1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C18H20FN3O.C11H14BrN3O.C7H8BFO2/c1-12-10-14(2-3-16(12)19)15-11-21-7-4-17(15)22-8-5-13(6-9-22)18(20)23;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-5-4-6(8(10)11)2-3-7(5)9/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H2,20,23);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-4,10-11H,1H3
InChIKeySYDALYGUMSKDPH-UHFFFAOYSA-N
MW751.48 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 160970040) has the molecular formula C36H42BBrF2N6O4 and a molecular weight of 751.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
PubChem CID160970040
Molecular FormulaC36H42BBrF2N6O4
Molecular Weight751.48 g/mol
Exact Mass750.25
IUPAC Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
SMILESCc1cc(-c2cnccc2N2CCC(C(N)=O)CC2)ccc1F.Cc1cc(B(O)O)ccc1F.NC(=O)C1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C18H20FN3O.C11H14BrN3O.C7H8BFO2/c1-12-10-14(2-3-16(12)19)15-11-21-7-4-17(15)22-8-5-13(6-9-22)18(20)23;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-5-4-6(8(10)11)2-3-7(5)9/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H2,20,23);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-4,10-11H,1H3
InChIKeySYDALYGUMSKDPH-UHFFFAOYSA-N
XLogP4.26
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.48
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(4-Bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
CID 158418367
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
(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-Bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 160840321
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;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 161041541
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-Chloro-5-(4-fluorophenyl)-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-fluorophenyl)boronic acid
CID 158420292
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide
CID 158842674
1-[3-Chloro-5-(3,4-difluorophenyl)-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(3,4-difluorophenyl)boronic acid
CID 159105810
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;phenylboronic acid;1-(3-phenyl-4-pyridinyl)piperidine-4-carboxamide
CID 160244959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cnccc2N2CCC(C(N)=O)CC2)ccc1F.Cc1cc(B(O)O)ccc1F.NC(=O)C1CCN(c2ccncc2Br)CC1.
What is the InChIKey of 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?
The InChIKey is SYDALYGUMSKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O.C11H14BrN3O.C7H8BFO2/c1-12-10-14(2-3-16(12)19)15-11-21-7-4-17(15)22-8-5-13(6-9-22)18(20)23;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;1-5-4-6(8(10)11)2-3-7(5)9/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H2,20,23);1,4,7-8H,2-3,5-6H2,(H2,13,16);2-4,10-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 751.48 g/mol, XLogP of 4.26, 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-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 160970040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).