N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide

C27H24BrN3O5 — CID 154607874

About N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide

N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 154607874) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
• PubChem CID: 154607874
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
• SMILES: O=C(N/C(=C\c1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24BrN3O5/c28-22-11-9-21(10-12-22)27(34)13-15-30(16-14-27)26(33)24(17-19-5-2-1-3-6-19)29-25(32)20-7-4-8-23(18-20)31(35)36/h1-12,17-18,34H,13-16H2,(H,29,32)/b24-17-
• InChIKey: MJNHXROJLQTAOQ-ULJHMMPZSA-N
• XLogP: 4.64
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide (CID 154607874) is N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide is O=C(N/C(=C\c1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?

The InChIKey is MJNHXROJLQTAOQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c28-22-11-9-21(10-12-22)27(34)13-15-30(16-14-27)26(33)24(17-19-5-2-1-3-6-19)29-25(32)20-7-4-8-23(18-20)31(35)36/h1-12,17-18,34H,13-16H2,(H,29,32)/b24-17-.

What are the key properties of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide?

N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 550.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 154607874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).