N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C36H40F3N3O3 — CID 72567381

About N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 72567381) has the molecular formula C36H40F3N3O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 72567381
• Molecular Formula: C36H40F3N3O3
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.30
• IUPAC Name: N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(C=O)CC2)cc1
• InChI: InChI=1S/C36H40F3N3O3/c1-2-3-5-8-28-11-13-31(14-12-28)26-42(34(44)20-17-29-15-18-32(19-16-29)36(37,38)39)33(25-30-9-6-4-7-10-30)35(45)41-23-21-40(27-43)22-24-41/h4,6-7,9-20,27,33H,2-3,5,8,21-26H2,1H3
• InChIKey: NIIWVWRLCGNULE-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 72567381) is N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(C=O)CC2)cc1.

What is the InChIKey of N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is NIIWVWRLCGNULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O3/c1-2-3-5-8-28-11-13-31(14-12-28)26-42(34(44)20-17-29-15-18-32(19-16-29)36(37,38)39)33(25-30-9-6-4-7-10-30)35(45)41-23-21-40(27-43)22-24-41/h4,6-7,9-20,27,33H,2-3,5,8,21-26H2,1H3.

What are the key properties of N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 619.73 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 72567381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).