N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide

C34H38ClFN4O2 — CID 10326055

About N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide

N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 10326055) has the molecular formula C34H38ClFN4O2 and a molecular weight of 589.16 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide
• PubChem CID: 10326055
• Molecular Formula: C34H38ClFN4O2
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.27
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide
• SMILES: CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C34H38ClFN4O2/c1-25-22-39(24-27-7-12-30(36)13-8-27)19-20-40(25)33(41)14-10-28-9-11-29(35)21-32(28)34(42)37-31-15-17-38(18-16-31)23-26-5-3-2-4-6-26/h2-14,21,25,31H,15-20,22-24H2,1H3,(H,37,42)/b14-10+
• InChIKey: YCZSPJUKENKJMZ-GXDHUFHOSA-N
• XLogP: 5.62
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
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-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 10326055) is N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide?

The InChIKey is YCZSPJUKENKJMZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C34H38ClFN4O2/c1-25-22-39(24-27-7-12-30(36)13-8-27)19-20-40(25)33(41)14-10-28-9-11-29(35)21-32(28)34(42)37-31-15-17-38(18-16-31)23-26-5-3-2-4-6-26/h2-14,21,25,31H,15-20,22-24H2,1H3,(H,37,42)/b14-10+.

What are the key properties of N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide?

N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 589.16 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 10326055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).