N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C28H27BrN2O4 — CID 155011691

About N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 155011691) has the molecular formula C28H27BrN2O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 155011691
• Molecular Formula: C28H27BrN2O4
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.12
• IUPAC Name: N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C28H27BrN2O4/c1-35-24-13-7-20(8-14-24)19-25(30-26(32)21-5-3-2-4-6-21)27(33)31-17-15-28(34,16-18-31)22-9-11-23(29)12-10-22/h2-14,19,34H,15-18H2,1H3,(H,30,32)/b25-19-
• InChIKey: NVBQYAGWKRXAHW-PLRJNAJWSA-N
• XLogP: 4.74
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 155011691) is N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1.

What is the InChIKey of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NVBQYAGWKRXAHW-PLRJNAJWSA-N. The full InChI is InChI=1S/C28H27BrN2O4/c1-35-24-13-7-20(8-14-24)19-25(30-26(32)21-5-3-2-4-6-21)27(33)31-17-15-28(34,16-18-31)22-9-11-23(29)12-10-22/h2-14,19,34H,15-18H2,1H3,(H,30,32)/b25-19-.

What are the key properties of N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 155011691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).