1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid

C37H45BCl3N7O4 — CID 158264522

IUPAC1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
SMILESCN(C)c1ccc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cc1.Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H23ClN4O.C11H13Cl2N3O.C7H9BO2/c1-23(2)15-5-3-13(4-6-15)16-11-22-12-17(20)18(16)24-9-7-14(8-10-24)19(21)25;12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17;1-6-2-4-7(5-3-6)8(9)10/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,25);5-7H,1-4H2,(H2,14,17);2-5,9-10H,1H3
InChIKeyGIGSKXXJCMSRSK-UHFFFAOYSA-N
MW768.98 g/mol
LogP4.93
Rot. Bonds7

About 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid

1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid (PubChem CID 158264522) has the molecular formula C37H45BCl3N7O4 and a molecular weight of 768.98 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
PubChem CID158264522
Molecular FormulaC37H45BCl3N7O4
Molecular Weight768.98 g/mol
Exact Mass767.27
IUPAC Name1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
SMILESCN(C)c1ccc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cc1.Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C19H23ClN4O.C11H13Cl2N3O.C7H9BO2/c1-23(2)15-5-3-13(4-6-15)16-11-22-12-17(20)18(16)24-9-7-14(8-10-24)19(21)25;12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17;1-6-2-4-7(5-3-6)8(9)10/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,25);5-7H,1-4H2,(H2,14,17);2-5,9-10H,1H3
InChIKeyGIGSKXXJCMSRSK-UHFFFAOYSA-N
XLogP4.93
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.98
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
1-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 118730660
1-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]-4-methylpiperidine-4-carboxamide
CID 118730662
1-(5-Chloro-3,3'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275880
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
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 139989212
4-Amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 157452013
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-methylpiperidine-4-carboxamide;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 157605141
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-Chloro-5-pyridin-4-yl-4-pyridinyl)piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;pyridin-4-ylboronic acid
CID 158983237

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?
The IUPAC name of 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid (CID 158264522) is 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid.
What is the SMILES notation for 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?
The canonical SMILES for 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid is CN(C)c1ccc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cc1.Cc1ccc(B(O)O)cc1.NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?
The InChIKey is GIGSKXXJCMSRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O.C11H13Cl2N3O.C7H9BO2/c1-23(2)15-5-3-13(4-6-15)16-11-22-12-17(20)18(16)24-9-7-14(8-10-24)19(21)25;12-8-5-15-6-9(13)10(8)16-3-1-7(2-4-16)11(14)17;1-6-2-4-7(5-3-6)8(9)10/h3-6,11-12,14H,7-10H2,1-2H3,(H2,21,25);5-7H,1-4H2,(H2,14,17);2-5,9-10H,1H3.
What are the key properties of 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid?
1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid has a molecular weight of 768.98 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158264522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).