[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone

C47H60Br2FN9O2 — CID 158290534

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone (PubChem CID 158290534) has the molecular formula C47H60Br2FN9O2 and a molecular weight of 961.86 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone
• PubChem CID: 158290534
• Molecular Formula: C47H60Br2FN9O2
• Molecular Weight: 961.86 g/mol
• Exact Mass: 959.32
• IUPAC Name: [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone
• SMILES: CNc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4Br)CC3)CC2)ccn1.O=C(C1CCN(Cc2ccnc(F)c2)CC1)N1CCN(Cc2ccccc2Br)CC1
• InChI: InChI=1S/C24H32BrN5O.C23H28BrFN4O/c1-26-23-16-19(6-9-27-23)17-28-10-7-20(8-11-28)24(31)30-14-12-29(13-15-30)18-21-4-2-3-5-22(21)25;24-21-4-2-1-3-20(21)17-28-11-13-29(14-12-28)23(30)19-6-9-27(10-7-19)16-18-5-8-26-22(25)15-18/h2-6,9,16,20H,7-8,10-15,17-18H2,1H3,(H,26,27);1-5,8,15,19H,6-7,9-14,16-17H2
• InChIKey: GLHIQONGBYISJI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone (CID 158290534) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone is CNc1cc(CN2CCC(C(=O)N3CCN(Cc4ccccc4Br)CC3)CC2)ccn1.O=C(C1CCN(Cc2ccnc(F)c2)CC1)N1CCN(Cc2ccccc2Br)CC1.

What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone?

The InChIKey is GLHIQONGBYISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN5O.C23H28BrFN4O/c1-26-23-16-19(6-9-27-23)17-28-10-7-20(8-11-28)24(31)30-14-12-29(13-15-30)18-21-4-2-3-5-22(21)25;24-21-4-2-1-3-20(21)17-28-11-13-29(14-12-28)23(30)19-6-9-27(10-7-19)16-18-5-8-26-22(25)15-18/h2-6,9,16,20H,7-8,10-15,17-18H2,1H3,(H,26,27);1-5,8,15,19H,6-7,9-14,16-17H2.

What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone?

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone has a molecular weight of 961.86 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone;[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[[2-(methylamino)-4-pyridinyl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 158290534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).