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

C33H34F3N3O4 — CID 67384535

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

methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 67384535) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• PubChem CID: 67384535
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H34F3N3O4/c1-24(40)37-18-20-38(21-19-37)29-15-10-27(11-16-29)23-39(30(32(42)43-2)22-26-6-4-3-5-7-26)31(41)17-12-25-8-13-28(14-9-25)33(34,35)36/h3-17,30H,18-23H2,1-2H3
• InChIKey: QZTWCGBDPPFGRW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 67384535) is methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is QZTWCGBDPPFGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c1-24(40)37-18-20-38(21-19-37)29-15-10-27(11-16-29)23-39(30(32(42)43-2)22-26-6-4-3-5-7-26)31(41)17-12-25-8-13-28(14-9-25)33(34,35)36/h3-17,30H,18-23H2,1-2H3.

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

methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 593.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67384535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).