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

C44H48F3N5O4 — CID 53303021

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

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 53303021) has the molecular formula C44H48F3N5O4 and a molecular weight of 767.89 g/mol. Its IUPAC name is (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 53303021
• Molecular Formula: C44H48F3N5O4
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.37
• IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(N4CCN(C(C)=O)CC4)cc3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C44H48F3N5O4/c1-33(53)49-26-28-50(29-27-49)39-17-10-37(11-18-39)32-52(42(54)21-14-34-8-15-38(16-9-34)44(45,46)47)41(30-35-6-4-3-5-7-35)43(55)51-24-22-48(23-25-51)31-36-12-19-40(56-2)20-13-36/h3-21,41H,22-32H2,1-2H3/b21-14+/t41-/m0/s1
• InChIKey: IUJOQKXFJCFBHN-KLSNIVQWSA-N
• XLogP: 6.38
• TPSA: 76.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 53303021) is (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(N4CCN(C(C)=O)CC4)cc3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1.

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

The InChIKey is IUJOQKXFJCFBHN-KLSNIVQWSA-N. The full InChI is InChI=1S/C44H48F3N5O4/c1-33(53)49-26-28-50(29-27-49)39-17-10-37(11-18-39)32-52(42(54)21-14-34-8-15-38(16-9-34)44(45,46)47)41(30-35-6-4-3-5-7-35)43(55)51-24-22-48(23-25-51)31-36-12-19-40(56-2)20-13-36/h3-21,41H,22-32H2,1-2H3/b21-14+/t41-/m0/s1.

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

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 767.89 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 53303021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).