2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone

C27H33BrClN3O3 — CID 124965587

About 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone

2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone (PubChem CID 124965587) has the molecular formula C27H33BrClN3O3 and a molecular weight of 562.94 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone
• PubChem CID: 124965587
• Molecular Formula: C27H33BrClN3O3
• Molecular Weight: 562.94 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone
• SMILES: CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1
• InChI: InChI=1S/C27H33BrClN3O3/c1-30-13-15-31(16-14-30)26(34)18-27(20-35-23-9-7-22(29)8-10-23)11-4-12-32(19-27)25(33)17-21-5-2-3-6-24(21)28/h2-3,5-10H,4,11-20H2,1H3/t27-/m1/s1
• InChIKey: IFWBFIRAZGKKDT-HHHXNRCGSA-N
• XLogP: 4.50
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone (CID 124965587) is 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone is CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)Cc3ccccc3Br)C2)CC1.

What is the InChIKey of 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone?

The InChIKey is IFWBFIRAZGKKDT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33BrClN3O3/c1-30-13-15-31(16-14-30)26(34)18-27(20-35-23-9-7-22(29)8-10-23)11-4-12-32(19-27)25(33)17-21-5-2-3-6-24(21)28/h2-3,5-10H,4,11-20H2,1H3/t27-/m1/s1.

What are the key properties of 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone?

2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone has a molecular weight of 562.94 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124965587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).