2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

C32H32F3N3O4 — CID 67384914

About 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 67384914) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 67384914
• Molecular Formula: C32H32F3N3O4
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)O)cc2)CC1
• InChI: InChI=1S/C32H32F3N3O4/c1-23(39)36-17-19-37(20-18-36)28-14-9-26(10-15-28)22-38(29(31(41)42)21-25-5-3-2-4-6-25)30(40)16-11-24-7-12-27(13-8-24)32(33,34)35/h2-16,29H,17-22H2,1H3,(H,41,42)
• InChIKey: KESRCLFADCADSC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 67384914) is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)O)cc2)CC1.

What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The InChIKey is KESRCLFADCADSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-23(39)36-17-19-37(20-18-36)28-14-9-26(10-15-28)22-38(29(31(41)42)21-25-5-3-2-4-6-25)30(40)16-11-24-7-12-27(13-8-24)32(33,34)35/h2-16,29H,17-22H2,1H3,(H,41,42).

What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 579.62 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67384914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).