4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C111H142BBr2Cl3N16O8 — CID 161400385

About 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 161400385) has the molecular formula C111H142BBr2Cl3N16O8 and a molecular weight of 2105.44 g/mol. Its IUPAC name is 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
• PubChem CID: 161400385
• Molecular Formula: C111H142BBr2Cl3N16O8
• Molecular Weight: 2105.44 g/mol
• Exact Mass: 2100.87
• IUPAC Name: 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
• SMILES: CN1CCC(CC(=O)c2ccc(-c3cc(Cl)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCN(C)CC4)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCC(CC(=O)c2ccc(Br)cc2)CC1.CN1CCC(N)CC1.CN1CCC(N)CC1.Clc1cc(Cl)c2cnccc2n1.O=C(O)c1ccc(Br)cc1
• InChI: InChI=1S/C28H35N5O.C22H22ClN3O.C20H30BNO3.C14H18BrNO.C8H4Cl2N2.C7H5BrO2.2C6H14N2/c1-32-13-8-20(9-14-32)17-28(34)22-5-3-21(4-6-22)26-18-27(24-19-29-12-7-25(24)31-26)30-23-10-15-33(2)16-11-23;1-26-10-7-15(8-11-26)12-22(27)17-4-2-16(3-5-17)21-13-19(23)18-14-24-9-6-20(18)25-21;1-19(2)20(3,4)25-21(24-19)17-8-6-16(7-9-17)18(23)14-15-10-12-22(5)13-11-15;1-16-8-6-11(7-9-16)10-14(17)12-2-4-13(15)5-3-12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;8-6-3-1-5(2-4-6)7(9)10;2*1-8-4-2-6(7)3-5-8/h3-7,12,18-20,23H,8-11,13-17H2,1-2H3,(H,30,31);2-6,9,13-15H,7-8,10-12H2,1H3;6-9,15H,10-14H2,1-5H3;2-5,11H,6-10H2,1H3;1-4H;1-4H,(H,9,10);2*6H,2-5,7H2,1H3
• InChIKey: VUDVAZHHJYAORR-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 288.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.44
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?

The IUPAC name of 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 161400385) is 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

What is the SMILES notation for 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?

The canonical SMILES for 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CN1CCC(CC(=O)c2ccc(-c3cc(Cl)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCN(C)CC4)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCC(CC(=O)c2ccc(Br)cc2)CC1.CN1CCC(N)CC1.CN1CCC(N)CC1.Clc1cc(Cl)c2cnccc2n1.O=C(O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?

The InChIKey is VUDVAZHHJYAORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O.C22H22ClN3O.C20H30BNO3.C14H18BrNO.C8H4Cl2N2.C7H5BrO2.2C6H14N2/c1-32-13-8-20(9-14-32)17-28(34)22-5-3-21(4-6-22)26-18-27(24-19-29-12-7-25(24)31-26)30-23-10-15-33(2)16-11-23;1-26-10-7-15(8-11-26)12-22(27)17-4-2-16(3-5-17)21-13-19(23)18-14-24-9-6-20(18)25-21;1-19(2)20(3,4)25-21(24-19)17-8-6-16(7-9-17)18(23)14-15-10-12-22(5)13-11-15;1-16-8-6-11(7-9-16)10-14(17)12-2-4-13(15)5-3-12;9-6-3-8(10)12-7-1-2-11-4-5(6)7;8-6-3-1-5(2-4-6)7(9)10;2*1-8-4-2-6(7)3-5-8/h3-7,12,18-20,23H,8-11,13-17H2,1-2H3,(H,30,31);2-6,9,13-15H,7-8,10-12H2,1H3;6-9,15H,10-14H2,1-5H3;2-5,11H,6-10H2,1H3;1-4H;1-4H,(H,9,10);2*6H,2-5,7H2,1H3.

What are the key properties of 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?

4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 2105.44 g/mol, XLogP of 21.01, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 161400385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).