(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H44F3N3O2 — CID 59808294

About (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59808294) has the molecular formula C41H44F3N3O2 and a molecular weight of 667.82 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 59808294
• Molecular Formula: C41H44F3N3O2
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.34
• IUPAC Name: (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C41H44F3N3O2/c1-2-3-10-32-15-17-36(18-16-32)31-47(39(48)24-21-33-19-22-37(23-20-33)41(42,43)44)38(29-34-11-6-4-7-12-34)40(49)46-27-25-45(26-28-46)30-35-13-8-5-9-14-35/h4-9,11-24,38H,2-3,10,25-31H2,1H3/b24-21+/t38-/m0/s1
• InChIKey: KPFKJQAKPFHRQL-UOAKZRHGSA-N
• XLogP: 8.05
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59808294) is (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is KPFKJQAKPFHRQL-UOAKZRHGSA-N. The full InChI is InChI=1S/C41H44F3N3O2/c1-2-3-10-32-15-17-36(18-16-32)31-47(39(48)24-21-33-19-22-37(23-20-33)41(42,43)44)38(29-34-11-6-4-7-12-34)40(49)46-27-25-45(26-28-46)30-35-13-8-5-9-14-35/h4-9,11-24,38H,2-3,10,25-31H2,1H3/b24-21+/t38-/m0/s1.

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

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 667.82 g/mol, XLogP of 8.05, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59808294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).