4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

C27H32BrN3O4 — CID 70032825

About 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 70032825) has the molecular formula C27H32BrN3O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 70032825
• Molecular Formula: C27H32BrN3O4
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
• InChI: InChI=1S/C27H32BrN3O4/c1-19(29-26(33)22-5-9-23(28)10-6-22)27(34)31-16-14-30(15-17-31)13-2-18-35-24-11-7-21(8-12-24)25(32)20-3-4-20/h5-12,19-20H,2-4,13-18H2,1H3,(H,29,33)/t19-/m1/s1
• InChIKey: KRHZQWBWDTTYOM-LJQANCHMSA-N
• XLogP: 3.77
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (CID 70032825) is 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1.

What is the InChIKey of 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?

The InChIKey is KRHZQWBWDTTYOM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32BrN3O4/c1-19(29-26(33)22-5-9-23(28)10-6-22)27(34)31-16-14-30(15-17-31)13-2-18-35-24-11-7-21(8-12-24)25(32)20-3-4-20/h5-12,19-20H,2-4,13-18H2,1H3,(H,29,33)/t19-/m1/s1.

What are the key properties of 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?

4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 542.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 70032825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).