N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

C41H39FN4O2 — CID 69121696

About N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 69121696) has the molecular formula C41H39FN4O2 and a molecular weight of 638.79 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 69121696
• Molecular Formula: C41H39FN4O2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.31
• IUPAC Name: N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: O=C(C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C41H39FN4O2/c42-37-21-16-32(17-22-37)18-23-40(47)46(31-35-14-19-36(20-15-35)38-13-7-8-24-43-38)39(29-33-9-3-1-4-10-33)41(48)45-27-25-44(26-28-45)30-34-11-5-2-6-12-34/h1-24,39H,25-31H2
• InChIKey: JRIBSRABRSUCMJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
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-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (CID 69121696) is N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is O=C(C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

The InChIKey is JRIBSRABRSUCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O2/c42-37-21-16-32(17-22-37)18-23-40(47)46(31-35-14-19-36(20-15-35)38-13-7-8-24-43-38)39(29-33-9-3-1-4-10-33)41(48)45-27-25-44(26-28-45)30-34-11-5-2-6-12-34/h1-24,39H,25-31H2.

What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?

N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 638.79 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 69121696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).