2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide

C36H42F3N5O3 — CID 67385006

About 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide (PubChem CID 67385006) has the molecular formula C36H42F3N5O3 and a molecular weight of 649.76 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide
• PubChem CID: 67385006
• Molecular Formula: C36H42F3N5O3
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.32
• IUPAC Name: 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide
• SMILES: CNCCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C36H42F3N5O3/c1-27(45)42-21-23-43(24-22-42)32-16-11-30(12-17-32)26-44(34(46)18-13-28-9-14-31(15-10-28)36(37,38)39)33(25-29-7-5-4-6-8-29)35(47)41(3)20-19-40-2/h4-18,33,40H,19-26H2,1-3H3
• InChIKey: DRBPSEUVLRMXGN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide?

The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide (CID 67385006) is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide is CNCCN(C)C(=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 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide?

The InChIKey is DRBPSEUVLRMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O3/c1-27(45)42-21-23-43(24-22-42)32-16-11-30(12-17-32)26-44(34(46)18-13-28-9-14-31(15-10-28)36(37,38)39)33(25-29-7-5-4-6-8-29)35(47)41(3)20-19-40-2/h4-18,33,40H,19-26H2,1-3H3.

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

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide has a molecular weight of 649.76 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 67385006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).